CID 5352860

Isopropyl linoleate

Structural Information

Molecular Formula
C21H38O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-
InChIKey
XEIOPEQGDSYOIH-MURFETPASA-N
Compound name
propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

9177
Patents

322.28717 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 190.2
[M+Na]+ 345.27639 191.9
[M-H]- 321.27989 188.0
[M+NH4]+ 340.32099 204.7
[M+K]+ 361.25033 187.8
[M+H-H2O]+ 305.28443 183.3
[M+HCOO]- 367.28537 208.2
[M+CH3COO]- 381.30102 213.2
[M+Na-2H]- 343.26184 186.8
[M]+ 322.28662 196.5
[M]- 322.28772 196.5
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