PubChemLite - 13(s)-hpotre (C18H30O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO

InChI

InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1

InChIKey

UYQGVDXDXBAABN-FQSPHKRJSA-N

Compound name

(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic 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]+	311.22170	181.5
[M+Na]+	333.20364	183.7
[M-H]-	309.20714	176.9
[M+NH4]+	328.24824	194.7
[M+K]+	349.17758	179.0
[M+H-H2O]+	293.21168	175.1
[M+HCOO]-	355.21262	198.1
[M+CH3COO]-	369.22827	202.1
[M+Na-2H]-	331.18909	178.8
[M]+	310.21387	184.9
[M]-	310.21497	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.22170

181.5

[M+Na]+

333.20364

183.7

[M-H]-

309.20714

176.9

[M+NH4]+

328.24824

194.7

[M+K]+

349.17758

179.0

[M+H-H2O]+

293.21168

175.1

[M+HCOO]-

355.21262

198.1

[M+CH3COO]-

369.22827

202.1

[M+Na-2H]-

331.18909

178.8

[M]+

310.21387

184.9

[M]-

310.21497

184.9

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

13(s)-hpotre

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe