CID 490991

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

Structural Information

Molecular Formula
C32H29N5O4
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=C2C6=CC7=CC=CC=C7N6
InChI
InChI=1S/C32H29N5O4/c38-21-11-12-25-22(16-21)23(17-33-25)29(32(40)41)36-31(39)19-10-13-28-26(15-19)35-30(37(28)20-7-2-1-3-8-20)27-14-18-6-4-5-9-24(18)34-27/h4-6,9-17,20,29,33-34,38H,1-3,7-8H2,(H,36,39)(H,40,41)/t29-/m0/s1
InChIKey
VYKMZPXVCMDIAA-LJAQVGFWSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(1H-indol-2-yl)benzimidazole-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

547.222 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.22928 216.3
[M+Na]+ 570.21122 220.5
[M-H]- 546.21472 224.4
[M+NH4]+ 565.25582 220.0
[M+K]+ 586.18516 213.4
[M+H-H2O]+ 530.21926 207.4
[M+HCOO]- 592.22020 226.2
[M+CH3COO]- 606.23585 221.3
[M+Na-2H]- 568.19667 212.6
[M]+ 547.22145 215.0
[M]- 547.22255 215.0
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.