CID 52926158

Ps(o-20:0/22:0)

Structural Information

Molecular Formula
C48H96NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H96NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-44,49H2,1-2H3,(H,51,52)(H,53,54)/t45-,46+/m1/s1
InChIKey
NPOIIMNANXFHJY-LYINUXIMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

861.68225 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.68953 306.3
[M+Na]+ 884.67147 306.0
[M-H]- 860.67497 294.7
[M+NH4]+ 879.71607 310.3
[M+K]+ 900.64541 312.0
[M+H-H2O]+ 844.67951 294.9
[M+HCOO]- 906.68045 297.9
[M+CH3COO]- 920.69610 309.4
[M+Na-2H]- 882.65692 281.0
[M]+ 861.68170 303.8
[M]- 861.68280 303.8
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.