CID 6479960

Chembl590851

Structural Information

Molecular Formula
C29H28N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC(=O)NC4=CC=C(C=C4)/C=C/C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C29H28N4O5/c34-26(31-22-10-6-19(7-11-22)8-13-27(35)36)17-30-29(37)20-9-12-25-24(16-20)32-28(21-14-15-38-18-21)33(25)23-4-2-1-3-5-23/h6-16,18,23H,1-5,17H2,(H,30,37)(H,31,34)(H,35,36)/b13-8+
InChIKey
NPDLGVZOTGAFKY-MDWZMJQESA-N
Compound name
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

512.206 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21328 219.1
[M+Na]+ 535.19522 220.8
[M-H]- 511.19872 229.4
[M+NH4]+ 530.23982 223.0
[M+K]+ 551.16916 216.5
[M+H-H2O]+ 495.20326 208.5
[M+HCOO]- 557.20420 234.7
[M+CH3COO]- 571.21985 224.9
[M+Na-2H]- 533.18067 215.6
[M]+ 512.20545 217.9
[M]- 512.20655 217.9
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.