CID 3010031

His-d-nal-arg-trp-gly-lys-gly-val-nh2

Structural Information

Molecular Formula
C51H70N16O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C51H70N16O8/c1-29(2)44(45(54)70)67-43(69)27-60-47(72)38(17-7-8-19-52)63-42(68)26-61-48(73)40(22-32-24-59-37-16-6-5-15-35(32)37)66-49(74)39(18-10-20-58-51(55)56)64-50(75)41(65-46(71)36(53)23-33-25-57-28-62-33)21-31-13-9-12-30-11-3-4-14-34(30)31/h3-6,9,11-16,24-25,28-29,36,38-41,44,59H,7-8,10,17-23,26-27,52-53H2,1-2H3,(H2,54,70)(H,57,62)(H,60,72)(H,61,73)(H,63,68)(H,64,75)(H,65,71)(H,66,74)(H,67,69)(H4,55,56,58)/t36-,38-,39-,40-,41-,44-/m0/s1
InChIKey
IGGUNDKARVFWPE-QBWXKFHASA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1034.5563 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5636 309.6
[M+Na]+ 1057.5455 306.8
[M-H]- 1033.5490 312.8
[M+NH4]+ 1052.5901 311.5
[M+K]+ 1073.5195 311.5
[M+H-H2O]+ 1017.5536 283.2
[M+HCOO]- 1079.5545 310.2
[M+CH3COO]- 1093.5702 311.3
[M+Na-2H]- 1055.5310 343.9
[M]+ 1034.5558 354.2
[M]- 1034.5568 354.2
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.