CID 54440128

Schembl338947

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCC[C@@H](CCCCCCCC=CC=CC(=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/h8,10,13,16-17,19H,2-7,9,11-12,14-15H2,1H3,(H,20,21)/t17-/m0/s1
InChIKey
WNNAFKXYLOKMNY-KRWDZBQOSA-N
Compound name
(13S)-13-hydroxyoctadeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

50
Patents

296.23514 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.242416 180.4
[M+Na]+ 319.224358 182.3
[M-H]- 295.227864 175.8
[M+NH4]+ 314.268963 194.3
[M+K]+ 335.198298 177.6
[M+H-H2O]+ 279.232400 174.1
[M+HCOO]- 341.233341 196.5
[M+CH3COO]- 355.248991 201.6
[M+Na-2H]- 317.209806 177.5
[M]+ 296.23459142 183.1
[M]- 296.23568858 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