CID 5312773

18-hydroxyoleic acid

Structural Information

Molecular Formula
C18H34O3
SMILES
C(CCCCO)CCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1-
InChIKey
LQUHZVLTTWMBTO-UPHRSURJSA-N
Compound name
(Z)-18-hydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

639
Patents

298.2508 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.258076 181.0
[M+Na]+ 321.240018 182.7
[M-H]- 297.243524 176.2
[M+NH4]+ 316.284623 194.8
[M+K]+ 337.213958 178.2
[M+H-H2O]+ 281.248060 174.5
[M+HCOO]- 343.249001 197.9
[M+CH3COO]- 357.264651 202.3
[M+Na-2H]- 319.225466 179.4
[M]+ 298.25025142 185.2
[M]- 298.25134858 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe