CID 56938509

1-(9z-tetradecenoyl)-2-(9z-heptadecenoyl)-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H100O6
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-25-23-20-17-14-11-8-5-2/h15-16,18-19,23-26,53H,4-14,17,20-22,27-52H2,1-3H3/b18-15-,19-16-,25-23-,26-24-/t53-/m1/s1
InChIKey
ZJECWBMTJWHCBI-XYCIPFDGSA-N
Compound name
[(2S)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.752 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.75928 313.8
[M+Na]+ 891.74122 319.1
[M-H]- 867.74472 298.9
[M+NH4]+ 886.78582 321.8
[M+K]+ 907.71516 326.8
[M+H-H2O]+ 851.74926 314.2
[M+HCOO]- 913.75020 311.7
[M+CH3COO]- 927.76585 312.4
[M+Na-2H]- 889.72667 293.1
[M]+ 868.75145 315.0
[M]- 868.75255 315.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.