CID 56940441

1-(6z,9z,12z,15z-octadecatetraenoyl)-2-11z-docosenoyl-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C65H112O6
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,31,33,36,42,45,62H,4-8,10-11,13-15,17,20,22-24,26,29-30,32,34-35,37-41,43-44,46-61H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,33-31-,36-27-,45-42-/t62-/m1/s1
InChIKey
IETOIHQIJFYJMG-KQHYPDGASA-N
Compound name
[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.8459 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.85318 333.8
[M+Na]+ 1011.8351 339.5
[M-H]- 987.83862 318.1
[M+NH4]+ 1006.8797 342.7
[M+K]+ 1027.8091 349.4
[M+H-H2O]+ 971.84316 333.6
[M+HCOO]- 1033.8441 331.1
[M+CH3COO]- 1047.8598 331.4
[M+Na-2H]- 1009.8206 311.5
[M]+ 988.84535 335.6
[M]- 988.84645 335.6
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.