CID 3012664

3-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]-3-methoxypropanoic acid

Structural Information

Molecular Formula
C34H38N4O6
SMILES
COC(CC(=O)O)C1=CC=C(C=C1)NC(=O)C2(CCCC2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C34H38N4O6/c1-43-29(20-30(39)40)22-9-12-25(13-10-22)35-33(42)34(16-5-6-17-34)37-32(41)23-11-14-28-27(19-23)36-31(24-15-18-44-21-24)38(28)26-7-3-2-4-8-26/h9-15,18-19,21,26,29H,2-8,16-17,20H2,1H3,(H,35,42)(H,37,41)(H,39,40)
InChIKey
PDTBEHJAMSULQN-UHFFFAOYSA-N
Compound name
3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]-3-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.2791 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.28638 232.1
[M+Na]+ 621.26832 230.4
[M-H]- 597.27182 245.2
[M+NH4]+ 616.31292 235.6
[M+K]+ 637.24226 228.9
[M+H-H2O]+ 581.27636 222.8
[M+HCOO]- 643.27730 244.4
[M+CH3COO]- 657.29295 236.4
[M+Na-2H]- 619.25377 225.1
[M]+ 598.27855 230.5
[M]- 598.27965 230.5
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.