CID 490983

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

Structural Information

Molecular Formula
C32H32N4O6
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=CC=CC=C6OCCO
InChI
InChI=1S/C32H32N4O6/c37-14-15-42-28-9-5-4-8-22(28)30-34-26-16-19(10-13-27(26)36(30)20-6-2-1-3-7-20)31(39)35-29(32(40)41)24-18-33-25-12-11-21(38)17-23(24)25/h4-5,8-13,16-18,20,29,33,37-38H,1-3,6-7,14-15H2,(H,35,39)(H,40,41)/t29-/m0/s1
InChIKey
AQOBKRJMJLBMDV-LJAQVGFWSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[2-(2-hydroxyethoxy)phenyl]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

568.2322 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.23948 225.4
[M+Na]+ 591.22142 227.2
[M-H]- 567.22492 231.9
[M+NH4]+ 586.26602 226.4
[M+K]+ 607.19536 221.7
[M+H-H2O]+ 551.22946 215.0
[M+HCOO]- 613.23040 234.7
[M+CH3COO]- 627.24605 229.2
[M+Na-2H]- 589.20687 221.7
[M]+ 568.23165 224.5
[M]- 568.23275 224.5
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.