CID 131759249

1-myristoleoyl-2-stearyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C53H94O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H94O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,32,35,51H,4-7,9-10,12-14,16,19,21-24,26,28-31,33-34,36-50H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,35-32-/t51-/m0/s1
InChIKey
NJSIOMKHBNIJPJ-PFOHBVLVSA-N
Compound name
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

810.71014 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.71742 302.4
[M+Na]+ 833.69936 308.1
[M-H]- 809.70286 286.4
[M+NH4]+ 828.74396 308.0
[M+K]+ 849.67330 314.3
[M+H-H2O]+ 793.70740 302.3
[M+HCOO]- 855.70834 303.8
[M+CH3COO]- 869.72399 303.0
[M+Na-2H]- 831.68481 282.5
[M]+ 810.70959 302.6
[M]- 810.71069 302.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.