CID 52925635

Ps(20:0/22:1(11z))

Structural Information

Molecular Formula
C48H92NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,44-45H,3-20,23-43,49H2,1-2H3,(H,52,53)(H,54,55)/b22-21-/t44-,45+/m1/s1
InChIKey
SRJIADUPRCPELK-OYYGBHLJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.6459 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.65318 305.2
[M+Na]+ 896.63512 306.0
[M-H]- 872.63862 297.4
[M+NH4]+ 891.67972 312.1
[M+K]+ 912.60906 311.5
[M+H-H2O]+ 856.64316 294.6
[M+HCOO]- 918.64410 295.9
[M+CH3COO]- 932.65975 309.2
[M+Na-2H]- 894.62057 281.1
[M]+ 873.64535 303.6
[M]- 873.64645 303.6
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.