CID 53478690

Phosphatidylcholine(16:1/24:0)

Structural Information

Molecular Formula
C48H95NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/p+1/b19-17-/t46-/m1/s1
InChIKey
IFFKOYCNNLGBBE-VGURBHAXSA-O
Compound name
2-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

844.6795 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.68678 306.1
[M+Na]+ 867.66872 306.7
[M-H]- 843.67222 297.6
[M+NH4]+ 862.71332 314.3
[M+K]+ 883.64266 312.0
[M+H-H2O]+ 827.67676 290.6
[M+HCOO]- 889.67770 308.9
[M+CH3COO]- 903.69335 303.1
[M+Na-2H]- 865.65417 282.6
[M]+ 844.67895 305.0
[M]- 844.68005 305.0
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.