CID 6436910

Butyl linoleate

Structural Information

Molecular Formula
C22H40O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC
InChI
InChI=1S/C22H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h9-10,12-13H,3-8,11,14-21H2,1-2H3/b10-9-,13-12-
InChIKey
SVGGKWILBMPIJV-UTJQPWESSA-N
Compound name
butyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

661
Patents

336.30283 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.310106 194.0
[M+Na]+ 359.292048 195.5
[M-H]- 335.295554 191.5
[M+NH4]+ 354.336653 207.9
[M+K]+ 375.265988 190.6
[M+H-H2O]+ 319.300090 186.7
[M+HCOO]- 381.301031 212.6
[M+CH3COO]- 395.316681 215.4
[M+Na-2H]- 357.277496 191.3
[M]+ 336.30228142 201.3
[M]- 336.30337858 201.3
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