CID 9543876

1-eicosanoyl-2-(13z-docosenoyl)-sn-glycerol

Structural Information

Molecular Formula
C45H86O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,43,46H,3-16,18,20-42H2,1-2H3/b19-17-/t43-/m0/s1
InChIKey
DSCILNRDAOLXET-URFWVIAFSA-N
Compound name
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

706.6475 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.65478 286.9
[M+Na]+ 729.63672 286.9
[M+NH4]+ 724.68132 287.3
[M+K]+ 745.61066 288.3
[M-H]- 705.64022 269.9
[M+Na-2H]- 727.62217 283.1
[M]+ 706.64695 282.6
[M]- 706.64805 282.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.