CID 6479955

Schembl6338010

Structural Information

Molecular Formula
C31H30N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H30N4O5/c36-27(37)13-8-20-6-10-23(11-7-20)32-30(39)31(15-16-31)34-29(38)21-9-12-26-25(18-21)33-28(22-14-17-40-19-22)35(26)24-4-2-1-3-5-24/h6-14,17-19,24H,1-5,15-16H2,(H,32,39)(H,34,38)(H,36,37)/b13-8+
InChIKey
GNTAXJUQQBTIHY-MDWZMJQESA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

538.2216 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 216.4
[M+Na]+ 561.21082 220.3
[M-H]- 537.21432 229.4
[M+NH4]+ 556.25542 217.0
[M+K]+ 577.18476 215.6
[M+H-H2O]+ 521.21886 208.4
[M+HCOO]- 583.21980 231.7
[M+CH3COO]- 597.23545 222.4
[M+Na-2H]- 559.19627 214.2
[M]+ 538.22105 217.8
[M]- 538.22215 217.8
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.