CID 490987

(2s)-2-[(2-benzyl-1-cyclohexyl-benzimidazole-5-carbonyl)amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C31H30N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2CC6=CC=CC=C6
InChI
InChI=1S/C31H30N4O4/c36-22-12-13-25-23(17-22)24(18-32-25)29(31(38)39)34-30(37)20-11-14-27-26(16-20)33-28(15-19-7-3-1-4-8-19)35(27)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,16-18,21,29,32,36H,2,5-6,9-10,15H2,(H,34,37)(H,38,39)/t29-/m0/s1
InChIKey
CSGMGPGXXRYQNI-LJAQVGFWSA-N
Compound name
(2S)-2-[(2-benzyl-1-cyclohexylbenzimidazole-5-carbonyl)amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2267 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23398 218.3
[M+Na]+ 545.21592 221.1
[M-H]- 521.21942 225.7
[M+NH4]+ 540.26052 221.8
[M+K]+ 561.18986 214.0
[M+H-H2O]+ 505.22396 207.6
[M+HCOO]- 567.22490 229.2
[M+CH3COO]- 581.24055 223.1
[M+Na-2H]- 543.20137 215.0
[M]+ 522.22615 215.6
[M]- 522.22725 215.6
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.