CID 52923082

Pc(20:0/21:0)

Structural Information

Molecular Formula
C49H99NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C49H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1/t47-/m1/s1
InChIKey
QPEGHYZYJONHDO-QZNUWAOFSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.7108 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.71808 311.5
[M+Na]+ 883.70002 311.3
[M-H]- 859.70352 301.8
[M+NH4]+ 878.74462 319.3
[M+K]+ 899.67396 317.5
[M+H-H2O]+ 843.70806 295.8
[M+HCOO]- 905.70900 313.1
[M+CH3COO]- 919.72465 307.0
[M+Na-2H]- 881.68547 287.1
[M]+ 860.71025 310.7
[M]- 860.71135 310.7
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.