CID 52925634

Ps(20:0/21:0)

Structural Information

Molecular Formula
C47H92NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,48H2,1-2H3,(H,51,52)(H,53,54)/t43-,44+/m1/s1
InChIKey
LJMNAGVDAVANLH-GWRSVMHXSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.6459 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.65318 304.4
[M+Na]+ 884.63512 304.8
[M-H]- 860.63862 296.1
[M+NH4]+ 879.67972 311.1
[M+K]+ 900.60906 310.3
[M+H-H2O]+ 844.64316 293.8
[M+HCOO]- 906.64410 294.7
[M+CH3COO]- 920.65975 307.8
[M+Na-2H]- 882.62057 280.2
[M]+ 861.64535 302.8
[M]- 861.64645 302.8
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.