CID 45934104

Linoleyl behenate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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

literature stripe

Patent stripe

patents stripe