CID 490891

2-[4-[[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]methyl]phenoxy]acetic acid

Structural Information

Molecular Formula
C31H34N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCN(C4)CC5=CC=C(C=C5)OCC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H34N4O5/c36-29(37)20-40-26-9-6-21(7-10-26)17-34-14-12-24(18-34)32-31(38)22-8-11-28-27(16-22)33-30(23-13-15-39-19-23)35(28)25-4-2-1-3-5-25/h6-11,13,15-16,19,24-25H,1-5,12,14,17-18,20H2,(H,32,38)(H,36,37)
InChIKey
DINMZZHHTLNMQK-UHFFFAOYSA-N
Compound name
2-[4-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2529 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.26018 221.7
[M+Na]+ 565.24212 222.6
[M-H]- 541.24562 234.0
[M+NH4]+ 560.28672 224.9
[M+K]+ 581.21606 219.0
[M+H-H2O]+ 525.25016 211.3
[M+HCOO]- 587.25110 234.2
[M+CH3COO]- 601.26675 227.1
[M+Na-2H]- 563.22757 213.8
[M]+ 542.25235 220.4
[M]- 542.25345 220.4
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.