CID 44222909

Schembl3408854

Structural Information

Molecular Formula
C18H28O3
SMILES
CCC(/C=C/C=C\C/C=C\C/C=C\CCCCC(=O)O)O
InChI
InChI=1S/C18H28O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5-6,8-9,11,13,15,17,19H,2,4,7,10,12,14,16H2,1H3,(H,20,21)/b5-3-,8-6-,11-9-,15-13+
InChIKey
DJKDYDSBLPTYDK-HJZRZKEBSA-N
Compound name
(6Z,9Z,12Z,14E)-16-hydroxyoctadeca-6,9,12,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

292.20386 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 177.4
[M+Na]+ 315.19308 180.1
[M-H]- 291.19658 173.0
[M+NH4]+ 310.23768 191.5
[M+K]+ 331.16702 174.2
[M+H-H2O]+ 275.20112 171.4
[M+HCOO]- 337.20206 194.0
[M+CH3COO]- 351.21771 198.7
[M+Na-2H]- 313.17853 174.7
[M]+ 292.20331 178.6
[M]- 292.20441 178.6
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