CID 490870

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

Structural Information

Molecular Formula
C32H36N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4CCN(C4)CC5=CC=CC=C5OCC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H36N4O5/c37-30(38)21-41-29-9-5-4-6-24(29)19-35-14-12-22(18-35)17-33-32(39)23-10-11-28-27(16-23)34-31(25-13-15-40-20-25)36(28)26-7-2-1-3-8-26/h4-6,9-11,13,15-16,20,22,26H,1-3,7-8,12,14,17-19,21H2,(H,33,39)(H,37,38)
InChIKey
VHVODJIWLFSCTK-UHFFFAOYSA-N
Compound name
2-[2-[[3-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.26855 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27583 225.6
[M+Na]+ 579.25777 226.1
[M-H]- 555.26127 237.8
[M+NH4]+ 574.30237 228.3
[M+K]+ 595.23171 222.3
[M+H-H2O]+ 539.26581 215.1
[M+HCOO]- 601.26675 237.8
[M+CH3COO]- 615.28240 230.6
[M+Na-2H]- 577.24322 217.3
[M]+ 556.26800 224.6
[M]- 556.26910 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.