CID 131759871

1-palmitoleoyl-2-stearyl-3-g-linolenoyl-glycerol

Structural Information

Molecular Formula
C55H100O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C55H100O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-53(51-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,28,34,37,53H,4-16,18-19,22-23,25,27,29-33,35-36,38-52H2,1-3H3/b20-17-,24-21-,28-26-,37-34-/t53-/m0/s1
InChIKey
UIRVDSFGYSTIHH-FHICZUMVSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

840.7571 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.76438 310.4
[M+Na]+ 863.74632 315.2
[M-H]- 839.74982 292.8
[M+NH4]+ 858.79092 315.7
[M+K]+ 879.72026 322.6
[M+H-H2O]+ 823.75436 310.0
[M+HCOO]- 885.75530 310.3
[M+CH3COO]- 899.77095 309.1
[M+Na-2H]- 861.73177 289.3
[M]+ 840.75655 311.0
[M]- 840.75765 311.0
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.