CID 21158511

Abtl-0812

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCC/C=C\C/C=C\CCCCCCC(C(=O)O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-
InChIKey
AFDSETGKYZMEEA-HZJYTTRNSA-N
Compound name
(9Z,12Z)-2-hydroxyoctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

967
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 179.2
[M+Na]+ 319.22436 185.3
[M+NH4]+ 314.26896 183.0
[M+K]+ 335.19830 179.0
[M-H]- 295.22786 175.5
[M+Na-2H]- 317.20981 177.5
[M]+ 296.23459 178.4
[M]- 296.23569 178.4
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