CID 131759997

1-vaccenoyl-2-behenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C65H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/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/h7,10,16,19,21,24-25,28,32,34,40,43,49,52,62H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33,35-39,41-42,44-48,50-51,53-61H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,34-32-,43-40-,52-49-/t62-/m0/s1
InChIKey
BGYOZJQCYKADBU-DUVYNMCBSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

988.8459 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.85318 342.2
[M+Na]+ 1011.8351 343.0
[M+NH4]+ 1006.8797 344.0
[M+K]+ 1027.8091 347.8
[M-H]- 987.83862 325.5
[M+Na-2H]- 1009.8206 335.3
[M]+ 988.84535 339.2
[M]- 988.84645 339.2
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.