CID 65676

Octimibate

Structural Information

Molecular Formula
C29H30N2O3
SMILES
C1=CC=C(C=C1)C2=C(N(C(=N2)OCCCCCCCC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)
InChIKey
JJNUVQIGQRFZAC-UHFFFAOYSA-N
Compound name
8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

183
Patents

454.22565 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23293 213.7
[M+Na]+ 477.21487 217.5
[M-H]- 453.21837 221.5
[M+NH4]+ 472.25947 219.4
[M+K]+ 493.18881 210.0
[M+H-H2O]+ 437.22291 201.0
[M+HCOO]- 499.22385 231.4
[M+CH3COO]- 513.23950 230.4
[M+Na-2H]- 475.20032 211.9
[M]+ 454.22510 216.0
[M]- 454.22620 216.0
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.