CID 161306

Ginkgoneolic acid

Structural Information

Molecular Formula

C₂₀H₃₂O₃

SMILES

CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O

InChI

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

InChIKey

VEPUCZUJLKAVNM-UHFFFAOYSA-N

Compound name

2-hydroxy-6-tridecylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 85
Patents: 320.23514 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]+	321.24242	183.0
[M+Na]+	343.22436	186.5
[M-H]-	319.22786	182.3
[M+NH4]+	338.26896	196.2
[M+K]+	359.19830	181.6
[M+H-H2O]+	303.23240	175.7
[M+HCOO]-	365.23334	200.6
[M+CH3COO]-	379.24899	207.6
[M+Na-2H]-	341.20981	181.6
[M]+	320.23459	186.8
[M]-	320.23569	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe