CID 52929634

1-eicosyl-2-docosanoyl-glycero-3-phosphate

Structural Information

Molecular Formula
C45H91O7P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C45H91O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43H2,1-2H3,(H2,47,48,49)/t44-/m1/s1
InChIKey
NPHAENRWUFYISQ-USYZEHPZSA-N
Compound name
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.65027 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.65755 293.3
[M+Na]+ 797.63949 292.0
[M-H]- 773.64299 276.1
[M+NH4]+ 792.68409 294.3
[M+K]+ 813.61343 297.7
[M+H-H2O]+ 757.64753 282.1
[M+HCOO]- 819.64847 293.1
[M+CH3COO]- 833.66412 293.5
[M+Na-2H]- 795.62494 268.5
[M]+ 774.64972 291.6
[M]- 774.65082 291.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.