CID 35027731

Pinolenic acid methyl ester

Structural Information

Molecular Formula
C19H32O2
SMILES
CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OC
InChI
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,14-15H,3-6,9,12-13,16-18H2,1-2H3/b8-7-,11-10-,15-14-
InChIKey
UHRQLTPSFITDRF-BYKHLRFOSA-N
Compound name
methyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

292.24023 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.24751 179.0
[M+Na]+ 315.22945 182.1
[M-H]- 291.23295 177.2
[M+NH4]+ 310.27405 194.8
[M+K]+ 331.20339 177.5
[M+H-H2O]+ 275.23749 172.4
[M+HCOO]- 337.23843 198.9
[M+CH3COO]- 351.25408 204.9
[M+Na-2H]- 313.21490 178.0
[M]+ 292.23968 184.4
[M]- 292.24078 184.4
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