CID 491222

(2s)-4-[4-(carboxymethyloxy)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoic acid

Structural Information

Molecular Formula
C30H31N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CCC4=CC=C(C=C4)OCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C30H31N3O7/c34-27(35)18-40-23-10-6-19(7-11-23)8-12-24(30(37)38)32-29(36)20-9-13-26-25(16-20)31-28(21-14-15-39-17-21)33(26)22-4-2-1-3-5-22/h6-7,9-11,13-17,22,24H,1-5,8,12,18H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1
InChIKey
HLXONWURXRMZMU-DEOSSOPVSA-N
Compound name
(2S)-4-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.2162 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.22348 223.6
[M+Na]+ 568.20542 223.7
[M-H]- 544.20892 232.5
[M+NH4]+ 563.25002 225.3
[M+K]+ 584.17936 221.7
[M+H-H2O]+ 528.21346 213.5
[M+HCOO]- 590.21440 235.5
[M+CH3COO]- 604.23005 246.5
[M+Na-2H]- 566.19087 218.2
[M]+ 545.21565 224.6
[M]- 545.21675 224.6
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.