CID 131802828

Dg(22:0/21:0/0:0)

Structural Information

Molecular Formula
C46H90O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(48)50-43-44(42-47)51-46(49)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
InChIKey
WDPJIBVVWLKZPA-SJARJILFSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] 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 289.9
[M+Na]+ 745.66805 292.7
[M-H]- 721.67155 271.9
[M+NH4]+ 740.71265 291.7
[M+K]+ 761.64199 298.4
[M+H-H2O]+ 705.67609 288.9
[M+HCOO]- 767.67703 287.9
[M+CH3COO]- 781.69268 288.0
[M+Na-2H]- 743.65350 269.3
[M]+ 722.67828 289.4
[M]- 722.67938 289.4
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.