CID 16131515

Cggactaagtccattgc

Structural Information

Molecular Formula
C190H241N99O54
SMILES
CC1=CN(C(=O)NC1=O)CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)C)C(=O)CN2C=CC(=NC2=O)N)C(=O)CN3C=NC4=C3N=C(NC4=O)N)C(=O)CN5C=NC6=C5N=C(NC6=O)N)C(=O)CN7C=NC8=C(N=CN=C87)N)C(=O)CN9C=CC(=NC9=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)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC(CCCCN)C(=O)O)C(=O)CN1C=CC(=NC1=O)N)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=C(C(=O)NC1=O)C)C(=O)CN1C=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)C(=O)CN1C=NC2=C1N=C(NC2=O)N)C(=O)CN1C=NC2=C(N=CN=C21)N)C(=O)CN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C190H241N99O54/c1-104-54-278(187(340)252-169(104)325)80-137(313)260(41-19-209-117(293)60-259(135(311)78-276-35-12-113(195)242-185(276)338)40-18-208-123(299)66-266(143(319)86-284-98-232-151-159(199)224-94-228-163(151)284)48-26-218-128(304)71-270(147(323)90-288-102-236-155-167(288)246-180(203)250-175(155)331)52-30-220-129(305)72-268(145(321)88-286-100-234-153-165(286)244-178(201)248-173(153)329)49-27-213-115(291)58-256(37-15-205-108(5)290)132(308)75-273-32-9-110(192)239-182(273)335)64-121(297)215-24-46-265(142(318)85-283-97-231-150-158(198)223-93-227-162(150)283)68-125(301)217-25-47-267(144(320)87-285-99-233-152-160(200)225-95-229-164(152)285)69-126(302)219-29-51-269(146(322)89-287-101-235-154-166(287)245-179(202)249-174(154)330)70-127(303)212-22-44-262(139(315)82-280-56-106(3)171(327)254-189(280)342)62-119(295)207-17-39-258(134(310)77-275-34-11-112(194)241-184(275)337)59-116(292)206-16-38-257(133(309)76-274-33-10-111(193)240-183(274)336)61-118(294)214-23-45-264(141(317)84-282-96-230-149-157(197)222-92-226-161(149)282)67-124(300)211-21-43-263(140(316)83-281-57-107(4)172(328)255-190(281)343)63-120(296)210-20-42-261(138(314)81-279-55-105(2)170(326)253-188(279)341)65-122(298)216-28-50-271(148(324)91-289-103-237-156-168(289)247-181(204)251-176(156)332)73-130(306)221-31-53-272(136(312)79-277-36-13-114(196)243-186(277)339)74-131(307)238-109(177(333)334)8-6-7-14-191/h9-13,32-36,54-57,92-103,109H,6-8,14-31,37-53,58-91,191H2,1-5H3,(H,205,290)(H,206,292)(H,207,295)(H,208,299)(H,209,293)(H,210,296)(H,211,300)(H,212,303)(H,213,291)(H,214,294)(H,215,297)(H,216,298)(H,217,301)(H,218,304)(H,219,302)(H,220,305)(H,221,306)(H,238,307)(H,333,334)(H2,192,239,335)(H2,193,240,336)(H2,194,241,337)(H2,195,242,338)(H2,196,243,339)(H2,197,222,226)(H2,198,223,227)(H2,199,224,228)(H2,200,225,229)(H,252,325,340)(H,253,326,341)(H,254,327,342)(H,255,328,343)(H3,201,244,248,329)(H3,202,245,249,330)(H3,203,246,250,331)(H3,204,247,251,332)
InChIKey
NPLOFDYQFXIVRN-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-acetamidoethyl-[2-(4-amino-2-oxopyrimidin-1-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-(4-amino-2-oxopyrimidin-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-(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-(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]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-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-6-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

4772.9155 Da
Monoisotopic Mass

-38.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4773.9228 307.0
[M+Na]+ 4795.9047 306.9
[M-H]- 4771.9082 306.9
[M+NH4]+ 4790.9493 306.9
[M+K]+ 4811.8787 306.9
[M+H-H2O]+ 4755.9128 306.9
[M+HCOO]- 4817.9137 306.9
[M+CH3COO]- 4831.9294 307.0
[M+Na-2H]- 4793.8902 307.5
[M]+ 4772.9150 306.4
[M]- 4772.9160 306.4
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

patents stripe