CID 6479956

Chembl1077334

Structural Information

Molecular Formula
C33H34N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H34N4O5/c38-29(39)15-10-22-8-12-25(13-9-22)34-32(41)33(17-4-5-18-33)36-31(40)23-11-14-28-27(20-23)35-30(24-16-19-42-21-24)37(28)26-6-2-1-3-7-26/h8-16,19-21,26H,1-7,17-18H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+
InChIKey
OOLQOYHCEMONID-XNTDXEJSSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

566.2529 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.26018 227.6
[M+Na]+ 589.24212 227.5
[M-H]- 565.24562 240.8
[M+NH4]+ 584.28672 232.6
[M+K]+ 605.21606 223.8
[M+H-H2O]+ 549.25016 218.0
[M+HCOO]- 611.25110 241.3
[M+CH3COO]- 625.26675 232.5
[M+Na-2H]- 587.22757 221.2
[M]+ 566.25235 224.1
[M]- 566.25345 224.1
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.