CID 8840

Methyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula

C₁₉H₃₈O₃

SMILES

CCCCCCC(CCCCCCCCCCC(=O)OC)O

InChI

InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3

InChIKey

RVWOWEQKPMPWMQ-UHFFFAOYSA-N

Compound name

methyl 12-hydroxyoctadecanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 1754
Patents: 314.2821 Da
Monoisotopic Mass: 6.6
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]+	315.289376	187.6
[M+Na]+	337.271318	188.9
[M-H]-	313.274824	184.2
[M+NH4]+	332.315923	201.6
[M+K]+	353.245258	186.1
[M+H-H2O]+	297.279360	180.8
[M+HCOO]-	359.280301	204.5
[M+CH3COO]-	373.295951	209.5
[M+Na-2H]-	335.256766	184.7
[M]+	314.28155142	194.2
[M]-	314.28264858	194.2

Literature stripe

literature stripe

Patent stripe

patents stripe