CID 491228

(2s)-3-[3-(carboxymethyloxy)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C29H29N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=CC=C4)OCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C29H29N3O7/c33-26(34)17-39-22-8-4-5-18(13-22)14-24(29(36)37)31-28(35)19-9-10-25-23(15-19)30-27(20-11-12-38-16-20)32(25)21-6-2-1-3-7-21/h4-5,8-13,15-16,21,24H,1-3,6-7,14,17H2,(H,31,35)(H,33,34)(H,36,37)/t24-/m0/s1
InChIKey
AUTMDPZVFOXHQV-DEOSSOPVSA-N
Compound name
(2S)-3-[3-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.20056 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.20784 219.5
[M+Na]+ 554.18978 220.0
[M-H]- 530.19328 228.6
[M+NH4]+ 549.23438 221.8
[M+K]+ 570.16372 218.1
[M+H-H2O]+ 514.19782 209.6
[M+HCOO]- 576.19876 231.7
[M+CH3COO]- 590.21441 243.8
[M+Na-2H]- 552.17523 214.5
[M]+ 531.20001 220.2
[M]- 531.20111 220.2
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.