CID 490893

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

Structural Information

Molecular Formula
C33H38N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCCC(C4)NCC5=CC=C(C=C5)OCC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H38N4O5/c38-31(39)21-42-28-12-9-22(10-13-28)19-34-25-5-4-6-26(18-25)35-33(40)23-11-14-30-29(17-23)36-32(24-15-16-41-20-24)37(30)27-7-2-1-3-8-27/h9-17,20,25-27,34H,1-8,18-19,21H2,(H,35,40)(H,38,39)
InChIKey
RMWHEWRKEBRTLU-UHFFFAOYSA-N
Compound name
2-[4-[[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.28424 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.29152 228.5
[M+Na]+ 593.27346 227.0
[M-H]- 569.27696 240.3
[M+NH4]+ 588.31806 229.4
[M+K]+ 609.24740 223.0
[M+H-H2O]+ 553.28150 216.6
[M+HCOO]- 615.28244 240.1
[M+CH3COO]- 629.29809 232.3
[M+Na-2H]- 591.25891 223.0
[M]+ 570.28369 224.3
[M]- 570.28479 224.3
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.