CID 131755167

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

Structural Information

Molecular Formula
C55H102O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C55H102O6/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/h19-20,22-23,52H,4-18,21,24-51H2,1-3H3/b22-19-,23-20-/t52-/m0/s1
InChIKey
NJWLXJXDVKOEOP-LJHRAKOHSA-N
Compound name
[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

858.76764 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.77492 314.8
[M+Na]+ 881.75686 319.1
[M-H]- 857.76036 298.6
[M+NH4]+ 876.80146 322.2
[M+K]+ 897.73080 327.4
[M+H-H2O]+ 841.76490 315.2
[M+HCOO]- 903.76584 311.4
[M+CH3COO]- 917.78149 311.9
[M+Na-2H]- 879.74231 293.5
[M]+ 858.76709 316.3
[M]- 858.76819 316.3
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.