PubChemLite - 9,10-dihydroxystearic acid (C18H36O4)

Structural Information

Molecular Formula

C₁₈H₃₆O₄

SMILES

CCCCCCCCC(C(CCCCCCCC(=O)O)O)O

InChI

InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)

InChIKey

VACHUYIREGFMSP-UHFFFAOYSA-N

Compound name

9,10-dihydroxyoctadecanoic 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]+	317.26863	186.6
[M+Na]+	339.25057	187.0
[M-H]-	315.25407	180.4
[M+NH4]+	334.29517	198.8
[M+K]+	355.22451	183.8
[M+H-H2O]+	299.25861	180.1
[M+HCOO]-	361.25955	200.0
[M+CH3COO]-	375.27520	204.9
[M+Na-2H]-	337.23602	181.9
[M]+	316.26080	189.8
[M]-	316.26190	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.26863

186.6

[M+Na]+

339.25057

187.0

[M-H]-

315.25407

180.4

[M+NH4]+

334.29517

198.8

[M+K]+

355.22451

183.8

[M+H-H2O]+

299.25861

180.1

[M+HCOO]-

361.25955

200.0

[M+CH3COO]-

375.27520

204.9

[M+Na-2H]-

337.23602

181.9

[M]+

316.26080

189.8

[M]-

316.26190

189.8

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

9,10-dihydroxystearic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe