CID 6476709

(e)-3-[3-[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoylamino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C31H32N4O5
SMILES
CC(CC(=O)NC1=CC=CC(=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H32N4O5/c1-20(16-28(36)33-24-7-5-6-21(17-24)10-13-29(37)38)32-31(39)22-11-12-27-26(18-22)34-30(23-14-15-40-19-23)35(27)25-8-3-2-4-9-25/h5-7,10-15,17-20,25H,2-4,8-9,16H2,1H3,(H,32,39)(H,33,36)(H,37,38)/b13-10+
InChIKey
KXJGTJIIHKFLTD-JLHYYAGUSA-N
Compound name
(E)-3-[3-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoylamino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.23724 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24452 227.4
[M+Na]+ 563.22646 227.8
[M-H]- 539.22996 237.5
[M+NH4]+ 558.27106 230.1
[M+K]+ 579.20040 224.0
[M+H-H2O]+ 523.23450 216.9
[M+HCOO]- 585.23544 241.4
[M+CH3COO]- 599.25109 250.4
[M+Na-2H]- 561.21191 222.1
[M]+ 540.23669 226.3
[M]- 540.23779 226.3
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.