CID 52923598

Pc(22:2(13z,16z)/21:0)

Structural Information

Molecular Formula
C51H99NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C51H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,49H,6-13,15,17-19,21,23-48H2,1-5H3/p+1/b16-14-,22-20-/t49-/m1/s1
InChIKey
ZBWXKWPMDIVZBD-FPOWPXLSSA-O
Compound name
2-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.7108 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.71808 313.0
[M+Na]+ 907.70002 313.7
[M-H]- 883.70352 304.2
[M+NH4]+ 902.74462 321.4
[M+K]+ 923.67396 319.7
[M+H-H2O]+ 867.70806 297.3
[M+HCOO]- 929.70900 315.5
[M+CH3COO]- 943.72465 309.4
[M+Na-2H]- 905.68547 288.9
[M]+ 884.71025 312.1
[M]- 884.71135 312.1
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.