CID 131766646

1-vaccenoyl-3-vaccenoyl-sn-glycerol

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
2
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]+ 621.54524 264.9
[M+Na]+ 643.52718 266.0
[M+NH4]+ 638.57178 265.5
[M+K]+ 659.50112 266.1
[M-H]- 619.53068 250.6
[M+Na-2H]- 641.51263 263.5
[M]+ 620.53741 261.3
[M]- 620.53851 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.