CID 131766646

1,3-dioctadecenoin (11z)

Structural Information

Molecular Formula
C39H72O5
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3/b15-13-,16-14-
InChIKey
KWCCFCRJFPDTAF-VMNXYWKNSA-N
Compound name
[2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.53796 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.545236 262.2
[M+Na]+ 643.527178 267.4
[M-H]- 619.530684 248.5
[M+NH4]+ 638.571783 264.7
[M+K]+ 659.501118 269.3
[M+H-H2O]+ 603.535220 262.1
[M+HCOO]- 665.536161 264.6
[M+CH3COO]- 679.551811 266.9
[M+Na-2H]- 641.512626 245.5
[M]+ 620.53741142 261.3
[M]- 620.53850858 261.3
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

No patent data available for this compound.