CID 514212

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

Structural Information

Molecular Formula
C39H50N8O9
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)N
InChI
InChI=1S/C39H50N8O9/c1-5-21(4)34(39(55)56)47-36(52)29(14-22-17-41-27-12-8-6-10-24(22)27)44-31(48)19-43-38(54)33(20(2)3)46-37(53)30(45-35(51)26(40)16-32(49)50)15-23-18-42-28-13-9-7-11-25(23)28/h6-13,17-18,20-21,26,29-30,33-34,41-42H,5,14-16,19,40H2,1-4H3,(H,43,54)(H,44,48)(H,45,51)(H,46,53)(H,47,52)(H,49,50)(H,55,56)/t21-,26-,29-,30-,33-,34-/m0/s1
InChIKey
GXLYMWQPVQGPPD-OXDBRXAGSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-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

774.37006 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.37734 266.1
[M+Na]+ 797.35928 267.4
[M-H]- 773.36278 270.9
[M+NH4]+ 792.40388 270.0
[M+K]+ 813.33322 267.5
[M+H-H2O]+ 757.36732 243.1
[M+HCOO]- 819.36826 270.3
[M+CH3COO]- 833.38391 273.0
[M+Na-2H]- 795.34473 291.2
[M]+ 774.36951 311.2
[M]- 774.37061 311.2
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.