CID 3012624

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

Structural Information

Molecular Formula
C31H34N4O5
SMILES
CC(C(=O)NC1=CC=C(C=C1)CCCC(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H34N4O5/c1-20(30(38)33-24-13-10-21(11-14-24)6-5-9-28(36)37)32-31(39)22-12-15-27-26(18-22)34-29(23-16-17-40-19-23)35(27)25-7-3-2-4-8-25/h10-20,25H,2-9H2,1H3,(H,32,39)(H,33,38)(H,36,37)
InChIKey
VZJGVHGJJHEWDE-UHFFFAOYSA-N
Compound name
4-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2529 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.26018 227.4
[M+Na]+ 565.24212 227.4
[M-H]- 541.24562 237.4
[M+NH4]+ 560.28672 229.9
[M+K]+ 581.21606 224.2
[M+H-H2O]+ 525.25016 216.8
[M+HCOO]- 587.25110 241.2
[M+CH3COO]- 601.26675 251.4
[M+Na-2H]- 563.22757 222.1
[M]+ 542.25235 227.1
[M]- 542.25345 227.1
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.