CID 49775876

(e)-3-[4-[[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]-ethyl-amino]acetyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C31H32N4O5
SMILES
CCN(CC(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)C(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H32N4O5/c1-2-34(19-28(36)32-24-12-8-21(9-13-24)10-15-29(37)38)31(39)22-11-14-27-26(18-22)33-30(23-16-17-40-20-23)35(27)25-6-4-3-5-7-25/h8-18,20,25H,2-7,19H2,1H3,(H,32,36)(H,37,38)/b15-10+
InChIKey
AAGTWXDNOKFQER-XNTDXEJSSA-N
Compound name
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-ethylamino]acetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.23724 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24452 228.3
[M+Na]+ 563.22646 229.1
[M-H]- 539.22996 239.6
[M+NH4]+ 558.27106 231.6
[M+K]+ 579.20040 225.9
[M+H-H2O]+ 523.23450 217.4
[M+HCOO]- 585.23544 243.7
[M+CH3COO]- 599.25109 252.2
[M+Na-2H]- 561.21191 223.1
[M]+ 540.23669 228.9
[M]- 540.23779 228.9
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.