CID 6479966

Chembl3121627

Structural Information

Molecular Formula
C33H35N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCNCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H35N5O5/c39-29(40)13-8-22-6-10-25(11-7-22)35-32(42)33(15-17-34-18-16-33)37-31(41)23-9-12-28-27(20-23)36-30(24-14-19-43-21-24)38(28)26-4-2-1-3-5-26/h6-14,19-21,26,34H,1-5,15-18H2,(H,35,42)(H,37,41)(H,39,40)/b13-8+
InChIKey
PBBGHPJSFSZOPR-MDWZMJQESA-N
Compound name
(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.2638 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.27108 229.7
[M+Na]+ 604.25302 228.4
[M-H]- 580.25652 239.3
[M+NH4]+ 599.29762 229.8
[M+K]+ 620.22696 223.6
[M+H-H2O]+ 564.26106 217.7
[M+HCOO]- 626.26200 238.2
[M+CH3COO]- 640.27765 232.4
[M+Na-2H]- 602.23847 225.0
[M]+ 581.26325 222.5
[M]- 581.26435 222.5
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.