CID 131755182

1-palmitoyl-2-vaccenoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C55H96O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,33,36,52H,4-6,8-9,11-15,17-18,21-22,24,26,28-32,34-35,37-51H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,36-33-/t52-/m0/s1
InChIKey
BGXYIUSCTPZXJT-MUHGVWIRSA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
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 314.4
[M+Na]+ 875.70992 315.3
[M+NH4]+ 870.75452 316.5
[M+K]+ 891.68386 318.5
[M-H]- 851.71342 299.4
[M+Na-2H]- 873.69537 309.8
[M]+ 852.72015 311.6
[M]- 852.72125 311.6
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.