CID 56939886

1-(9z,12z-heptadecadienoyl)-2-(6z,9z,12z,15z-octadecatetraenoyl)-3-heneicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C59H102O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24,26-27,31,38,41,56H,4-7,9-10,12-14,16,19,21-23,25,28-30,32-37,39-40,42-55H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,31-26-,41-38-/t56-/m1/s1
InChIKey
RUMGVSVPKSYUIR-HXSCLTSJSA-N
Compound name
[(2S)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.76764 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.77492 318.8
[M+Na]+ 929.75686 324.8
[M-H]- 905.76036 304.5
[M+NH4]+ 924.80146 327.4
[M+K]+ 945.73080 332.9
[M+H-H2O]+ 889.76490 319.0
[M+HCOO]- 951.76584 317.4
[M+CH3COO]- 965.78149 317.9
[M+Na-2H]- 927.74231 298.0
[M]+ 906.76709 319.9
[M]- 906.76819 319.9
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.