CID 5282941

9-hydroxy-12z-octadecenoic acid

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCC/C=C\CCC(CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-
InChIKey
BNZYDQIAPCVNAT-VURMDHGXSA-N
Compound name
(Z)-9-hydroxyoctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

455
Patents

298.2508 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 181.8
[M+Na]+ 321.24002 183.3
[M-H]- 297.24352 177.1
[M+NH4]+ 316.28462 195.6
[M+K]+ 337.21396 179.3
[M+H-H2O]+ 281.24806 175.4
[M+HCOO]- 343.24900 197.7
[M+CH3COO]- 357.26465 203.1
[M+Na-2H]- 319.22547 178.9
[M]+ 298.25025 185.3
[M]- 298.25135 185.3
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