CID 131759882

1-palmitoleoyl-2-stearyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C59H104O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30-31,35,38,57H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,32-34,36-37,39-56H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,31-30-,38-35-/t57-/m0/s1
InChIKey
VKTQXFUOYYNGTG-IMSMZOJKSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

892.7884 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.79568 318.2
[M+Na]+ 915.77762 323.6
[M-H]- 891.78112 300.8
[M+NH4]+ 910.82222 324.1
[M+K]+ 931.75156 331.7
[M+H-H2O]+ 875.78566 317.6
[M+HCOO]- 937.78660 318.4
[M+CH3COO]- 951.80225 317.1
[M+Na-2H]- 913.76307 296.7
[M]+ 892.78785 318.7
[M]- 892.78895 318.7
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.