CID 101171721

16-methyl-octadeca-5z,9z,12z-trienoic acid

Structural Information

Molecular Formula
C19H32O2
SMILES
CCC(C)CC/C=C\C/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C19H32O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9-12,18H,3,5,7-8,13-17H2,1-2H3,(H,20,21)/b6-4-,11-9-,12-10-
InChIKey
CBDCJUVYPOLINT-XXCIQDTRSA-N
Compound name
(5Z,9Z,12Z)-16-methyloctadeca-5,9,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.24751 179.9
[M+Na]+ 315.22945 182.3
[M-H]- 291.23295 176.8
[M+NH4]+ 310.27405 194.8
[M+K]+ 331.20339 177.2
[M+H-H2O]+ 275.23749 173.7
[M+HCOO]- 337.23843 197.3
[M+CH3COO]- 351.25408 203.7
[M+Na-2H]- 313.21490 177.2
[M]+ 292.23968 182.8
[M]- 292.24078 182.8
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

No patent data available for this compound.