CID 5313261

1-hexadecanoyl-2-butyryl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C28H57NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC
InChI
InChI=1S/C28H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1
InChIKey
FFLOXQLYEUNLJS-AREMUKBSSA-O
Compound name
2-[[(2R)-2-butanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

566.3822 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.38948 241.9
[M+Na]+ 589.37142 245.8
[M-H]- 565.37492 240.2
[M+NH4]+ 584.41602 250.2
[M+K]+ 605.34536 243.1
[M+H-H2O]+ 549.37946 228.5
[M+HCOO]- 611.38040 251.9
[M+CH3COO]- 625.39605 250.8
[M+Na-2H]- 587.35687 226.2
[M]+ 566.38165 240.1
[M]- 566.38275 240.1
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

patents stripe