CID 9839164

Schembl5379407

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCC/C(=C\C/C=C\CCCCCCCC(=O)O)/O
InChI
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,15,19H,2-6,8,10-14,16H2,1H3,(H,20,21)/b9-7-,17-15+
InChIKey
KJXHHTPQSFDEKB-ZKMIVQISSA-N
Compound name
(9Z,12E)-13-hydroxyoctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

296.23514 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.24242 180.4
[M+Na]+ 319.22436 182.3
[M-H]- 295.22786 175.8
[M+NH4]+ 314.26896 194.3
[M+K]+ 335.19830 177.6
[M+H-H2O]+ 279.23240 174.1
[M+HCOO]- 341.23334 196.5
[M+CH3COO]- 355.24899 201.6
[M+Na-2H]- 317.20981 177.5
[M]+ 296.23459 183.1
[M]- 296.23569 183.1
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