CID 3012672

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

Structural Information

Molecular Formula
C33H36N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=CC(=C5)CCC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H36N4O5/c38-29(39)14-11-22-7-6-8-25(19-22)34-32(41)33(16-4-5-17-33)36-31(40)23-12-13-28-27(20-23)35-30(24-15-18-42-21-24)37(28)26-9-2-1-3-10-26/h6-8,12-13,15,18-21,26H,1-5,9-11,14,16-17H2,(H,34,41)(H,36,40)(H,38,39)
InChIKey
JJMXSXPOLAFVGE-UHFFFAOYSA-N
Compound name
3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.26855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.27583 227.2
[M+Na]+ 591.25777 226.7
[M-H]- 567.26127 240.4
[M+NH4]+ 586.30237 232.1
[M+K]+ 607.23171 223.6
[M+H-H2O]+ 551.26581 217.5
[M+HCOO]- 613.26675 240.7
[M+CH3COO]- 627.28240 232.1
[M+Na-2H]- 589.24322 220.8
[M]+ 568.26800 224.4
[M]- 568.26910 224.4
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.