CID 80091

84501-54-2

Structural Information

Molecular Formula

C₂₆H₄₃NO₃

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30/h18-21H,2-17,22H2,1H3,(H,27,28)(H,29,30)

InChIKey

FKWGPLSJOABHDC-UHFFFAOYSA-N

Compound name

4-(octadecylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 87
Patents: 417.32428 Da
Monoisotopic Mass: 8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	418.331556	212.7
[M+Na]+	440.313498	212.2
[M-H]-	416.317004	211.9
[M+NH4]+	435.358103	221.8
[M+K]+	456.287438	206.8
[M+H-H2O]+	400.321540	203.5
[M+HCOO]-	462.322481	230.0
[M+CH3COO]-	476.338131	231.0
[M+Na-2H]-	438.298946	208.5
[M]+	417.32373142	218.0
[M]-	417.32482858	218.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe