CID 514211

Nh2-trp-glu-asp-trp-val-gly-trp-ile-cooh

Structural Information

Molecular Formula
C55H67N11O13
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C55H67N11O13/c1-5-29(4)48(55(78)79)66-52(75)41(21-31-25-58-38-16-10-7-13-34(31)38)61-44(67)27-60-54(77)47(28(2)3)65-53(76)42(22-32-26-59-39-17-11-8-14-35(32)39)63-51(74)43(23-46(70)71)64-50(73)40(18-19-45(68)69)62-49(72)36(56)20-30-24-57-37-15-9-6-12-33(30)37/h6-17,24-26,28-29,36,40-43,47-48,57-59H,5,18-23,27,56H2,1-4H3,(H,60,77)(H,61,67)(H,62,72)(H,63,74)(H,64,73)(H,65,76)(H,66,75)(H,68,69)(H,70,71)(H,78,79)/t29-,36-,40-,41-,42-,43-,47-,48-/m0/s1
InChIKey
KQAKBVKIXGYEFJ-AKAMIRJOSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1089.492 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.4993 317.6
[M+Na]+ 1112.4812 316.1
[M-H]- 1088.4847 325.3
[M+NH4]+ 1107.5258 320.9
[M+K]+ 1128.4552 318.7
[M+H-H2O]+ 1072.4893 290.9
[M+HCOO]- 1134.4902 319.5
[M+CH3COO]- 1148.5059 320.6
[M+Na-2H]- 1110.4667 342.9
[M]+ 1089.4915 363.8
[M]- 1089.4925 363.8
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.