CID 5313854

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

Structural Information

Molecular Formula
C22H47NO7P
SMILES
CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C22H46NO7P/c1-6-7-8-9-10-11-12-13-14-15-17-27-19-22(30-21(2)24)20-29-31(25,26)28-18-16-23(3,4)5/h22H,6-20H2,1-5H3/p+1/t22-/m1/s1
InChIKey
WNCMKZYTLBIUSK-JOCHJYFZSA-O
Compound name
2-[[(2R)-2-acetyloxy-3-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

468.30902 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.31630 220.7
[M+Na]+ 491.29824 225.2
[M-H]- 467.30174 218.3
[M+NH4]+ 486.34284 226.5
[M+K]+ 507.27218 219.9
[M+H-H2O]+ 451.30628 207.3
[M+HCOO]- 513.30722 234.8
[M+CH3COO]- 527.32287 232.9
[M+Na-2H]- 489.28369 206.8
[M]+ 468.30847 218.7
[M]- 468.30957 218.7
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