PubChemLite - 12-hydroxystearic acid (C18H36O3)

Structural Information

Molecular Formula

C₁₈H₃₆O₃

SMILES

CCCCCCC(CCCCCCCCCCC(=O)O)O

InChI

InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChIKey

ULQISTXYYBZJSJ-UHFFFAOYSA-N

Compound name

12-hydroxyoctadecanoic acid

Related CIDs

2D Structure

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]+	301.27373	180.5
[M+Na]+	323.25567	186.4
[M+NH4]+	318.30027	184.8
[M+K]+	339.22961	180.3
[M-H]-	299.25917	177.3
[M+Na-2H]-	321.24112	179.0
[M]+	300.26590	179.9
[M]-	300.26700	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.27373

180.5

[M+Na]+

323.25567

186.4

[M+NH4]+

318.30027

184.8

[M+K]+

339.22961

180.3

[M-H]-

299.25917

177.3

[M+Na-2H]-

321.24112

179.0

[M]+

300.26590

179.9

[M]-

300.26700

179.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

12-hydroxystearic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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