CID 5313207

1-palmitoyl-2-acetyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C26H53NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/t25-/m1/s1
InChIKey
XPAXRSJGGFVTFM-RUZDIDTESA-O
Compound name
2-[[(2R)-2-acetyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

347
Patents

538.3509 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.35818 234.8
[M+Na]+ 561.34012 239.1
[M-H]- 537.34362 233.8
[M+NH4]+ 556.38472 243.1
[M+K]+ 577.31406 235.5
[M+H-H2O]+ 521.34816 221.7
[M+HCOO]- 583.34910 245.6
[M+CH3COO]- 597.36475 245.2
[M+Na-2H]- 559.32557 219.9
[M]+ 538.35035 233.0
[M]- 538.35145 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe