CID 56935970

Behenyl oleate

Structural Information

Molecular Formula
C40H78O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C40H78O2/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/h18,24H,3-17,19-23,25-39H2,1-2H3/b24-18-
InChIKey
QKPJNZCOIFUYNE-MOHJPFBDSA-N
Compound name
docosyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

590.60016 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.60744 265.6
[M+Na]+ 613.58938 270.9
[M-H]- 589.59288 245.2
[M+NH4]+ 608.63398 264.2
[M+K]+ 629.56332 273.3
[M+H-H2O]+ 573.59742 264.7
[M+HCOO]- 635.59836 272.1
[M+CH3COO]- 649.61401 268.5
[M+Na-2H]- 611.57483 248.0
[M]+ 590.59961 265.9
[M]- 590.60071 265.9
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