CID 131800803

Dg(a-25:0/0:0/i-22:0)

Structural Information

Molecular Formula
C50H98O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C50H98O5/c1-5-47(4)41-37-33-29-25-21-17-13-8-6-7-9-14-18-22-26-30-34-38-42-49(52)54-44-48(51)45-55-50(53)43-39-35-31-27-23-19-15-11-10-12-16-20-24-28-32-36-40-46(2)3/h46-48,51H,5-45H2,1-4H3/t47?,48-/m0/s1
InChIKey
XPPPDBCBIBSEEW-HOMNMMCZSA-N
Compound name
[(2S)-2-hydroxy-3-(20-methylhenicosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.74146 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.74874 306.4
[M+Na]+ 801.73068 305.5
[M+NH4]+ 796.77528 308.4
[M+K]+ 817.70462 308.0
[M-H]- 777.73418 289.5
[M+Na-2H]- 799.71613 301.2
[M]+ 778.74091 302.3
[M]- 778.74201 302.3
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.