CID 491246

2-[4-[(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-hydroxy-3-oxo-propyl]phenyl]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C31H31N3O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C5CC5C(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H31N3O6/c35-29(33-26(31(38)39)14-18-6-8-19(9-7-18)23-16-24(23)30(36)37)20-10-11-27-25(15-20)32-28(21-12-13-40-17-21)34(27)22-4-2-1-3-5-22/h6-13,15,17,22-24,26H,1-5,14,16H2,(H,33,35)(H,36,37)(H,38,39)/t23?,24?,26-/m0/s1
InChIKey
UUCMFDZRMXPFMA-RSMFLLDRSA-N
Compound name
2-[4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.22858 214.4
[M+Na]+ 564.21052 217.4
[M-H]- 540.21402 226.4
[M+NH4]+ 559.25512 212.6
[M+K]+ 580.18446 213.0
[M+H-H2O]+ 524.21856 206.8
[M+HCOO]- 586.21950 226.6
[M+CH3COO]- 600.23515 219.9
[M+Na-2H]- 562.19597 208.7
[M]+ 541.22075 216.3
[M]- 541.22185 216.3
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.