CID 56937677

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

Structural Information

Molecular Formula
C51H88O6
SMILES
CCCCCCCCCCCCC(=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/C51H88O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h14,16-17,19,23-26,29,32,48H,4-13,15,18,20-22,27-28,30-31,33-47H2,1-3H3/b17-14-,19-16-,25-23-,26-24-,32-29-/t48-/m1/s1
InChIKey
XYXBFDPQRFIYMX-WCYKRFONSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.6581 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.66538 296.9
[M+Na]+ 819.64732 303.6
[M-H]- 795.65082 284.7
[M+NH4]+ 814.69192 305.3
[M+K]+ 835.62126 308.8
[M+H-H2O]+ 779.65536 297.8
[M+HCOO]- 841.65630 297.5
[M+CH3COO]- 855.67195 298.7
[M+Na-2H]- 817.63277 278.5
[M]+ 796.65755 297.4
[M]- 796.65865 297.4
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.