CID 87227113

18-hydroxylinolenic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
C(CCC/C=C\C/C=C\C/C=C\CCO)CCCC(=O)O
InChI
InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,11,13,19H,3-4,6,8-10,12,14-17H2,(H,20,21)/b2-1-,7-5-,13-11-
InChIKey
MYHBSGIXHQNKKA-QBSQDQRFSA-N
Compound name
(9Z,12Z,15Z)-18-hydroxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

294.21948 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 178.2
[M+Na]+ 317.20870 180.7
[M-H]- 293.21220 173.6
[M+NH4]+ 312.25330 192.2
[M+K]+ 333.18264 175.0
[M+H-H2O]+ 277.21674 172.0
[M+HCOO]- 339.21768 195.6
[M+CH3COO]- 353.23333 199.4
[M+Na-2H]- 315.19415 176.7
[M]+ 294.21893 180.9
[M]- 294.22003 180.9
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