CID 10236635

12,13-dihome

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O

InChI

InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-

InChIKey

CQSLTKIXAJTQGA-FLIBITNWSA-N

Compound name

(Z)-12,13-dihydroxyoctadec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 365
Patents: 314.2457 Da
Monoisotopic Mass: 4.6
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]+	315.25298	185.2
[M+Na]+	337.23492	186.0
[M-H]-	313.23842	179.2
[M+NH4]+	332.27952	197.5
[M+K]+	353.20886	182.2
[M+H-H2O]+	297.24296	178.9
[M+HCOO]-	359.24390	198.9
[M+CH3COO]-	373.25955	203.5
[M+Na-2H]-	335.22037	180.6
[M]+	314.24515	187.6
[M]-	314.24625	187.6

Literature stripe

literature stripe

Patent stripe

patents stripe