CID 11380794

9-oxo-10e,12z,15z-octadecatrienoic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
InChIKey
ACHDMUPTZYZIGR-CUHSZNQNSA-N
Compound name
(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

292.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 176.5
[M+Na]+ 315.19308 179.6
[M-H]- 291.19658 173.5
[M+NH4]+ 310.23768 191.2
[M+K]+ 331.16702 174.6
[M+H-H2O]+ 275.20112 170.3
[M+HCOO]- 337.20206 194.7
[M+CH3COO]- 351.21771 201.8
[M+Na-2H]- 313.17853 174.4
[M]+ 292.20331 179.8
[M]- 292.20441 179.8
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