CID 491161

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

Structural Information

Molecular Formula
C33H34N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC(=CC=C6)OCCO
InChI
InChI=1S/C33H34N4O6/c38-13-14-43-25-8-4-5-20(15-25)31-35-28-16-21(9-12-30(28)37(31)23-6-2-1-3-7-23)32(40)36-29(33(41)42)17-22-19-34-27-11-10-24(39)18-26(22)27/h4-5,8-12,15-16,18-19,23,29,34,38-39H,1-3,6-7,13-14,17H2,(H,36,40)(H,41,42)/t29-/m0/s1
InChIKey
XISIEWFESFNWSO-LJAQVGFWSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[3-(2-hydroxyethoxy)phenyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.24786 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.25514 229.3
[M+Na]+ 605.23708 230.6
[M-H]- 581.24058 235.6
[M+NH4]+ 600.28168 229.6
[M+K]+ 621.21102 225.0
[M+H-H2O]+ 565.24512 218.7
[M+HCOO]- 627.24606 238.2
[M+CH3COO]- 641.26171 232.6
[M+Na-2H]- 603.22253 225.1
[M]+ 582.24731 228.6
[M]- 582.24841 228.6
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.