CID 514215

Nh2-trp-val-gly-trp-cooh

Structural Information

Molecular Formula
C29H34N6O5
SMILES
CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C29H34N6O5/c1-16(2)26(35-27(37)21(30)11-17-13-31-22-9-5-3-7-19(17)22)28(38)33-15-25(36)34-24(29(39)40)12-18-14-32-23-10-6-4-8-20(18)23/h3-10,13-14,16,21,24,26,31-32H,11-12,15,30H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)(H,39,40)/t21-,24-,26-/m0/s1
InChIKey
OFXHTAUDMMIRQW-CVJWPJSTSA-N
Compound name
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2591 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.26638 224.2
[M+Na]+ 569.24832 221.8
[M-H]- 545.25182 226.3
[M+NH4]+ 564.29292 227.1
[M+K]+ 585.22226 220.2
[M+H-H2O]+ 529.25636 215.7
[M+HCOO]- 591.25730 237.5
[M+CH3COO]- 605.27295 255.7
[M+Na-2H]- 567.23377 220.2
[M]+ 546.25855 222.7
[M]- 546.25965 222.7
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.