CID 14947687

Isopropyl linolenate

Structural Information

Molecular Formula
C21H36O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C21H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h5-6,8-9,11-12,20H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-
InChIKey
SQOVKJOWVZUDDC-AGRJPVHOSA-N
Compound name
propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

320.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.278826 188.5
[M+Na]+ 343.260768 190.6
[M-H]- 319.264274 186.5
[M+NH4]+ 338.305373 203.1
[M+K]+ 359.234708 185.9
[M+H-H2O]+ 303.268810 181.7
[M+HCOO]- 365.269751 206.8
[M+CH3COO]- 379.285401 211.7
[M+Na-2H]- 341.246216 185.3
[M]+ 320.27100142 194.1
[M]- 320.27209858 194.1
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