CID 86574968

Weewikkieelikkseelikkieeqikkqeeskk

Structural Information

Molecular Formula
C202H337N49O60
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C202H337N49O60/c1-19-108(12)161(195(303)232-124(56-32-42-90-205)170(278)219-122(54-30-40-88-203)169(277)223-131(64-76-149(214)254)176(284)225-135(68-80-153(260)261)179(287)230-140(73-85-158(270)271)186(294)244-148(105-253)194(302)251-167(114(18)25-7)199(307)236-128(60-36-46-94-209)174(282)239-143(202(310)311)63-39-49-97-212)247-189(297)132(65-77-150(215)255)224-178(286)134(67-79-152(258)259)226-181(289)141(74-86-159(272)273)237-200(308)162(109(13)20-2)245-187(295)129(61-37-47-95-210)221-172(280)126(58-34-44-92-207)234-197(305)165(112(16)23-5)249-190(298)144(98-106(8)9)240-183(291)137(70-82-155(264)265)228-180(288)136(69-81-154(262)263)231-193(301)147(104-252)243-175(283)123(55-31-41-89-204)220-171(279)125(57-33-43-91-206)233-196(304)164(111(15)22-4)248-191(299)145(99-107(10)11)241-184(292)138(71-83-156(266)267)229-182(290)142(75-87-160(274)275)238-201(309)163(110(14)21-3)246-188(296)130(62-38-48-96-211)222-173(281)127(59-35-45-93-208)235-198(306)166(113(17)24-6)250-192(300)146(101-116-103-217-121-53-29-27-51-118(116)121)242-185(293)139(72-84-157(268)269)227-177(285)133(66-78-151(256)257)218-168(276)119(213)100-115-102-216-120-52-28-26-50-117(115)120/h26-29,50-53,102-103,106-114,119,122-148,161-167,216-217,252-253H,19-25,30-49,54-101,104-105,203-213H2,1-18H3,(H2,214,254)(H2,215,255)(H,218,276)(H,219,278)(H,220,279)(H,221,280)(H,222,281)(H,223,277)(H,224,286)(H,225,284)(H,226,289)(H,227,285)(H,228,288)(H,229,290)(H,230,287)(H,231,301)(H,232,303)(H,233,304)(H,234,305)(H,235,306)(H,236,307)(H,237,308)(H,238,309)(H,239,282)(H,240,291)(H,241,292)(H,242,293)(H,243,283)(H,244,294)(H,245,295)(H,246,296)(H,247,297)(H,248,299)(H,249,298)(H,250,300)(H,251,302)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,310,311)/t108-,109-,110-,111-,112-,113-,114-,119-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,161-,162-,163-,164-,165-,166-,167-/m0/s1
InChIKey
SFHPUJFQYNMOMN-ZBPNVFKASA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4409.4824 Da
Monoisotopic Mass

-31.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4410.4897 349.9
[M+Na]+ 4432.4716 345.2
[M-H]- 4408.4751 347.9
[M+NH4]+ 4427.5162 345.7
[M+K]+ 4448.4456 343.8
[M+H-H2O]+ 4392.4797 346.2
[M+HCOO]- 4454.4806 343.3
[M+CH3COO]- 4468.4963 341.8
[M+Na-2H]- 4430.4571 344.0
[M]+ 4409.4819 331.4
[M]- 4409.4829 331.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.