CID 52925808

Ps(21:0/22:0)

Structural Information

Molecular Formula
C49H96NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C49H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)60-45(43-58-61(55,56)59-44-46(50)49(53)54)42-57-47(51)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-44,50H2,1-2H3,(H,53,54)(H,55,56)/t45-,46+/m1/s1
InChIKey
YBDJSWPLLZSOPB-LYINUXIMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.6772 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.68448 310.4
[M+Na]+ 912.66642 310.5
[M-H]- 888.66992 301.4
[M+NH4]+ 907.71102 317.1
[M+K]+ 928.64036 316.9
[M+H-H2O]+ 872.67446 299.7
[M+HCOO]- 934.67540 300.0
[M+CH3COO]- 948.69105 312.7
[M+Na-2H]- 910.65187 285.5
[M]+ 889.67665 309.2
[M]- 889.67775 309.2
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.