CID 17862689

3,4-dihydroxy-4-methylhexadecanoic acid

Structural Information

Molecular Formula

C₁₇H₃₄O₄

SMILES

CCCCCCCCCCCCC(C)(C(CC(=O)O)O)O

InChI

InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2,21)15(18)14-16(19)20/h15,18,21H,3-14H2,1-2H3,(H,19,20)

InChIKey

NACNPFXTZNCJJY-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-4-methylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 302.2457 Da
Monoisotopic Mass: 4.8
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]+	303.25298	181.2
[M+Na]+	325.23492	182.6
[M-H]-	301.23842	175.5
[M+NH4]+	320.27952	194.1
[M+K]+	341.20886	179.7
[M+H-H2O]+	285.24296	175.6
[M+HCOO]-	347.24390	194.4
[M+CH3COO]-	361.25955	201.5
[M+Na-2H]-	323.22037	179.3
[M]+	302.24515	184.2
[M]-	302.24625	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe