CID 16131518

Tgagggatctctagttacca-lys

Structural Information

Molecular Formula
C224H282N116O64
SMILES
CC1=CN(C(=O)NC1=O)CC(=O)N(CCNCCN(CC(=O)NC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)C)C(=O)CN2C=C(C(=O)NC2=O)C)C(=O)CN3C=NC4=C3N=C(NC4=O)N)C(=O)CN5C=NC6=C(N=CN=C65)N)C(=O)CN7C=NC8=C7N=C(NC8=O)N)C(=O)CN9C=NC1=C9N=C(NC1=O)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C(N=CN=C21)N)C(=O)CN1C=C(C(=O)NC1=O)C)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=C(C(=O)NC1=O)C)C(=O)CN1C=CC(=NC1=O)N)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC(CCCCN)C(=O)O)C(=O)CN1C=NC2=C(N=CN=C21)N)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=NC2=C(N=CN=C21)N)C(=O)CN1C=C(C(=O)NC1=O)C)C(=O)CN1C=C(C(=O)NC1=O)C)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C224H282N116O64/c1-121-60-325(219(399)295-198(121)382)90-157(366)301(66-133(342)242-25-49-310(163(372)96-331-111-269-173-183(230)259-106-264-188(173)331)76-143(352)253-30-54-315(169(378)102-337-117-275-179-194(337)286-211(236)291-205(179)389)78-145(354)248-24-48-309(161(370)94-329-64-125(5)202(386)299-223(329)403)72-139(348)246-22-46-307(159(368)92-327-62-123(3)200(384)297-221(327)401)73-140(349)250-26-50-311(164(373)97-332-112-270-174-184(231)260-107-265-189(174)332)74-141(350)245-21-45-304(154(363)87-322-37-12-130(227)281-216(322)396)68-135(344)243-19-43-305(155(364)88-323-38-13-131(228)282-217(323)397)69-136(345)257-34-58-319(83-150(359)279-128(209(393)394)10-8-9-15-225)167(376)100-335-115-273-177-187(234)263-110-268-192(177)335)40-16-240-17-41-302(153(362)86-321-36-11-129(226)280-215(321)395)84-151(360)284-152(361)85-320(162(371)95-330-65-126(6)203(387)300-224(330)404)59-35-258-137(346)70-306(156(365)89-324-39-14-132(229)283-218(324)398)44-20-244-138(347)71-308(160(369)93-328-63-124(4)201(385)298-222(328)402)47-23-247-142(351)75-312(165(374)98-333-113-271-175-185(232)261-108-266-190(175)333)51-27-251-147(356)80-317(171(380)104-339-119-277-181-196(339)288-213(238)293-207(181)391)56-32-255-149(358)82-318(172(381)105-340-120-278-182-197(340)289-214(239)294-208(182)392)57-33-256-148(357)81-316(170(379)103-338-118-276-180-195(338)287-212(237)292-206(180)390)55-31-254-144(353)77-313(166(375)99-334-114-272-176-186(233)262-109-267-191(176)334)52-28-252-146(355)79-314(168(377)101-336-116-274-178-193(336)285-210(235)290-204(178)388)53-29-249-134(343)67-303(42-18-241-127(7)341)158(367)91-326-61-122(2)199(383)296-220(326)400/h11-14,36-39,60-65,106-120,128,240H,8-10,15-35,40-59,66-105,225H2,1-7H3,(H,241,341)(H,242,342)(H,243,344)(H,244,347)(H,245,350)(H,246,348)(H,247,351)(H,248,354)(H,249,343)(H,250,349)(H,251,356)(H,252,355)(H,253,352)(H,254,353)(H,255,358)(H,256,357)(H,257,345)(H,258,346)(H,279,359)(H,393,394)(H2,226,280,395)(H2,227,281,396)(H2,228,282,397)(H2,229,283,398)(H2,230,259,264)(H2,231,260,265)(H2,232,261,266)(H2,233,262,267)(H2,234,263,268)(H,284,360,361)(H,295,382,399)(H,296,383,400)(H,297,384,401)(H,298,385,402)(H,299,386,403)(H,300,387,404)(H3,235,285,290,388)(H3,236,286,291,389)(H3,237,287,292,390)(H3,238,288,293,391)(H3,239,289,294,392)
InChIKey
ZIDMBZUBCXGTCC-UHFFFAOYSA-N
Compound name
2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[2-[[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-acetamidoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]-6-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5620.238 Da
Monoisotopic Mass

-43.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5621.2453 311.0
[M+Na]+ 5643.2272 311.0
[M-H]- 5619.2307 311.0
[M+NH4]+ 5638.2718 311.0
[M+K]+ 5659.2012 311.0
[M+H-H2O]+ 5603.2353 311.0
[M+HCOO]- 5665.2362 311.0
[M+CH3COO]- 5679.2519 311.0
[M+Na-2H]- 5641.2127 311.0
[M]+ 5620.2375 310.9
[M]- 5620.2385 310.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.