CID 5313906

1-hexadecyl-2-propionyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C27H57NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChI
InChI=1S/C27H56NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1
InChIKey
IMFQQPWSHMFNRT-AREMUKBSSA-O
Compound name
2-[[(2R)-3-hexadecoxy-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

538.38727 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.39455 239.9
[M+Na]+ 561.37649 244.2
[M+NH4]+ 556.42109 246.9
[M+K]+ 577.35043 249.9
[M-H]- 537.37999 234.6
[M+Na-2H]- 559.36194 231.9
[M]+ 538.38672 240.7
[M]- 538.38782 240.7
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

patents stripe