CID 131755947

1-stearoyl-2-vaccenoyl-3-docosadienoyl-glycerol

Structural Information

Molecular Formula
C61H112O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,28,58H,4-15,17-18,20,22-23,26-27,29-57H2,1-3H3/b19-16-,24-21-,28-25-/t58-/m0/s1
InChIKey
OZLAHDGOWLSOAJ-OEMAFOEQSA-N
Compound name
[(2S)-3-octadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

940.8459 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.85318 330.3
[M+Na]+ 963.83512 334.1
[M-H]- 939.83862 312.7
[M+NH4]+ 958.87972 338.0
[M+K]+ 979.80906 344.4
[M+H-H2O]+ 923.84316 330.2
[M+HCOO]- 985.84410 325.6
[M+CH3COO]- 999.85975 325.6
[M+Na-2H]- 961.82057 307.3
[M]+ 940.84535 332.3
[M]- 940.84645 332.3
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.