CID 490978

(2s)-2-[[2-(4-acetamidophenyl)-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C32H31N5O5
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](C5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C32H31N5O5/c1-18(38)34-21-10-7-19(8-11-21)30-35-27-15-20(9-14-28(27)37(30)22-5-3-2-4-6-22)31(40)36-29(32(41)42)25-17-33-26-13-12-23(39)16-24(25)26/h7-17,22,29,33,39H,2-6H2,1H3,(H,34,38)(H,36,40)(H,41,42)/t29-/m0/s1
InChIKey
NCIYIPMGGPKIHC-LJAQVGFWSA-N
Compound name
(2S)-2-[[2-(4-acetamidophenyl)-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

565.23254 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.23982 224.8
[M+Na]+ 588.22176 226.5
[M-H]- 564.22526 232.8
[M+NH4]+ 583.26636 226.3
[M+K]+ 604.19570 221.2
[M+H-H2O]+ 548.22980 214.6
[M+HCOO]- 610.23074 235.8
[M+CH3COO]- 624.24639 228.9
[M+Na-2H]- 586.20721 221.4
[M]+ 565.23199 222.6
[M]- 565.23309 222.6
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.