CID 131759996

1-vaccenoyl-2-behenoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C65H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H114O6/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/h7,10,16,19,21,24-25,28,32,34,40,43,62H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33,35-39,41-42,44-61H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,34-32-,43-40-/t62-/m0/s1
InChIKey
UXJWHDVHLNKWOA-UWFKDIPISA-N
Compound name
[(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

990.8615 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.86878 335.6
[M+Na]+ 1013.8507 340.6
[M-H]- 989.85422 319.1
[M+NH4]+ 1008.8953 344.2
[M+K]+ 1029.8247 351.1
[M+H-H2O]+ 973.85876 335.3
[M+HCOO]- 1035.8597 332.1
[M+CH3COO]- 1049.8754 332.3
[M+Na-2H]- 1011.8362 312.8
[M]+ 990.86095 337.6
[M]- 990.86205 337.6
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.