CID 6479934

Chembl591090

Structural Information

Molecular Formula
C30H30N4O5
SMILES
CC(C(=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/C30H30N4O5/c1-19(29(37)32-23-7-5-6-20(16-23)10-13-27(35)36)31-30(38)21-11-12-26-25(17-21)33-28(22-14-15-39-18-22)34(26)24-8-3-2-4-9-24/h5-7,10-19,24H,2-4,8-9H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b13-10+
InChIKey
CEQYDPFPSHRSQD-JLHYYAGUSA-N
Compound name
(E)-3-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.2216 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22888 223.3
[M+Na]+ 549.21082 224.2
[M-H]- 525.21432 233.6
[M+NH4]+ 544.25542 226.5
[M+K]+ 565.18476 220.5
[M+H-H2O]+ 509.21886 212.9
[M+HCOO]- 571.21980 237.6
[M+CH3COO]- 585.23545 228.6
[M+Na-2H]- 547.19627 218.4
[M]+ 526.22105 221.9
[M]- 526.22215 221.9
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.