CID 168680072

Chebi:197429

Structural Information

Molecular Formula
C39H74O4
SMILES
CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-36-38(40)37-43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38,40H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKey
PAKUDVAYFOFFOK-CLFAGFIQSA-N
Compound name
[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.5587 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.56598 262.6
[M+Na]+ 629.54792 267.1
[M-H]- 605.55142 245.8
[M+NH4]+ 624.59252 262.3
[M+K]+ 645.52186 269.0
[M+H-H2O]+ 589.55596 261.6
[M+HCOO]- 651.55690 266.3
[M+CH3COO]- 665.57255 265.8
[M+Na-2H]- 627.53337 245.1
[M]+ 606.55815 261.5
[M]- 606.55925 261.5
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

No patent data available for this compound.