CID 9543916

1-heneicosanoyl-2-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C46H90O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
InChIKey
ZNQDQLKJYJFLBV-SJARJILFSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

722.67883 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.68611 292.2
[M+Na]+ 745.66805 291.6
[M+NH4]+ 740.71265 292.6
[M+K]+ 761.64199 293.3
[M-H]- 721.67155 274.1
[M+Na-2H]- 743.65350 287.6
[M]+ 722.67828 287.5
[M]- 722.67938 287.5
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.