CID 490799

4-[4-[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoylamino]phenyl]butanoic acid

Structural Information

Molecular Formula
C32H36N4O5
SMILES
CC(CC(=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/C32H36N4O5/c1-21(18-29(37)34-25-13-10-22(11-14-25)6-5-9-30(38)39)33-32(40)23-12-15-28-27(19-23)35-31(24-16-17-41-20-24)36(28)26-7-3-2-4-8-26/h10-17,19-21,26H,2-9,18H2,1H3,(H,33,40)(H,34,37)(H,38,39)
InChIKey
SSLDPSSESGYZHL-UHFFFAOYSA-N
Compound name
4-[4-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.26855 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27583 231.5
[M+Na]+ 579.25777 231.0
[M-H]- 555.26127 241.3
[M+NH4]+ 574.30237 233.5
[M+K]+ 595.23171 227.6
[M+H-H2O]+ 539.26581 220.7
[M+HCOO]- 601.26675 244.9
[M+CH3COO]- 615.28240 254.2
[M+Na-2H]- 577.24322 225.8
[M]+ 556.26800 231.5
[M]- 556.26910 231.5
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.