CID 16717771

Behenyl linoleate

Structural Information

Molecular Formula
C40H76O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,24H,3-11,13,15-17,19-23,25-39H2,1-2H3/b14-12-,24-18-
InChIKey
WBQCFLFBQKAZCD-IZZOXVKHSA-N
Compound name
docosyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

588.58453 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.59181 263.3
[M+Na]+ 611.57375 269.2
[M-H]- 587.57725 243.6
[M+NH4]+ 606.61835 262.2
[M+K]+ 627.54769 271.1
[M+H-H2O]+ 571.58179 262.4
[M+HCOO]- 633.58273 270.6
[M+CH3COO]- 647.59838 267.2
[M+Na-2H]- 609.55920 246.2
[M]+ 588.58398 263.3
[M]- 588.58508 263.3
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