CID 56938848

1-pentadecanoyl-2-heptadecanoyl-3-(9z,12z,15z-octadecatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C53H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,50H,4-6,8-9,11-15,17-18,20-24,26,28-49H2,1-3H3/b10-7-,19-16-,27-25-/t50-/m1/s1
InChIKey
BVNVQKCUSUQOBS-GCLHFNBGSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.7207 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.72798 306.8
[M+Na]+ 851.70992 311.9
[M-H]- 827.71342 292.1
[M+NH4]+ 846.75452 314.5
[M+K]+ 867.68386 318.9
[M+H-H2O]+ 811.71796 307.4
[M+HCOO]- 873.71890 304.9
[M+CH3COO]- 887.73455 305.9
[M+Na-2H]- 849.69537 286.6
[M]+ 828.72015 307.8
[M]- 828.72125 307.8
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.