CID 44629341

Schembl3405020

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCC/C=C\C/C=C\CC(/C=C/CCCC(=O)O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11-12,15,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-,15-12+
InChIKey
AYAXHHSGKZMBHR-XINQLHMASA-N
Compound name
(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

294.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 178.9
[M+Na]+ 317.20870 181.2
[M-H]- 293.21220 174.4
[M+NH4]+ 312.25330 192.9
[M+K]+ 333.18264 176.0
[M+H-H2O]+ 277.21674 172.8
[M+HCOO]- 339.21768 195.3
[M+CH3COO]- 353.23333 200.1
[M+Na-2H]- 315.19415 176.1
[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

No literature data available for this compound.

Patent stripe

patents stripe