CID 52926263

Ps(p-20:0/21:0)

Structural Information

Molecular Formula
C47H92NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H92NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)57-44(42-55-58(52,53)56-43-45(48)47(50)51)41-54-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,44-45H,3-37,39,41-43,48H2,1-2H3,(H,50,51)(H,52,53)/b40-38-/t44-,45+/m1/s1
InChIKey
YFGQGGHUTZWZTK-XINCJXNQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.651 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.65828 300.9
[M+Na]+ 868.64022 301.3
[M-H]- 844.64372 290.5
[M+NH4]+ 863.68482 305.2
[M+K]+ 884.61416 306.5
[M+H-H2O]+ 828.64826 289.6
[M+HCOO]- 890.64920 293.8
[M+CH3COO]- 904.66485 305.8
[M+Na-2H]- 866.62567 276.5
[M]+ 845.65045 298.1
[M]- 845.65155 298.1
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.