CID 86290130

Omega-hydroxy-15-methylpalmitate

Structural Information

Molecular Formula

C₁₇H₃₄O₃

SMILES

CC(CCCCCCCCCCCCCC(=O)O)CO

InChI

InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)

InChIKey

ADEHZUFYJHOPKU-UHFFFAOYSA-N

Compound name

16-hydroxy-15-methylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 286.2508 Da
Monoisotopic Mass: 6.0
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]+	287.258076	178.8
[M+Na]+	309.240018	180.3
[M-H]-	285.243524	174.2
[M+NH4]+	304.284623	193.0
[M+K]+	325.213958	177.1
[M+H-H2O]+	269.248060	172.4
[M+HCOO]-	331.249001	194.8
[M+CH3COO]-	345.264651	201.6
[M+Na-2H]-	307.225466	176.3
[M]+	286.25025142	182.7
[M]-	286.25134858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe