CID 56939679

1-heptadecanoyl-2-(9z,12z-heptadecadienoyl)-3-(6z,9z,12z-octadecatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C55H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,33,36,52H,4-14,17,20-23,26,29-32,34-35,37-51H2,1-3H3/b18-15-,19-16-,27-24-,28-25-,36-33-/t52-/m1/s1
InChIKey
IQNGSFRZJZASMX-WCQVLNLBSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.7207 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.72798 308.9
[M+Na]+ 875.70992 315.0
[M-H]- 851.71342 295.2
[M+NH4]+ 870.75452 317.3
[M+K]+ 891.68386 321.9
[M+H-H2O]+ 835.71796 309.5
[M+HCOO]- 897.71890 308.1
[M+CH3COO]- 911.73455 308.9
[M+Na-2H]- 873.69537 289.1
[M]+ 852.72015 309.8
[M]- 852.72125 309.8
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.