CID 5319706

Methyl linolenate

Structural Information

Molecular Formula
C19H32O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
InChIKey
DVWSXZIHSUZZKJ-YSTUJMKBSA-N
Compound name
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

3024
Patents

292.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.247506 179.0
[M+Na]+ 315.229448 182.1
[M-H]- 291.232954 177.2
[M+NH4]+ 310.274053 194.8
[M+K]+ 331.203388 177.5
[M+H-H2O]+ 275.237490 172.4
[M+HCOO]- 337.238431 198.9
[M+CH3COO]- 351.254081 204.9
[M+Na-2H]- 313.214896 178.0
[M]+ 292.23968142 184.4
[M]- 292.24077858 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

literature stripe

Patent stripe

patents stripe