CID 476798

1-dodecanamido-2-dodecyloxypropyl-3-phosphocholine

Structural Information

Molecular Formula
C32H68N2O6P
SMILES
CCCCCCCCCCCCOC(CNC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C32H67N2O6P/c1-6-8-10-12-14-16-18-20-22-24-27-38-31(30-40-41(36,37)39-28-26-34(3,4)5)29-33-32(35)25-23-21-19-17-15-13-11-9-7-2/h31H,6-30H2,1-5H3,(H-,33,35,36,37)/p+1
InChIKey
IPUAZOWDGXCWFT-UHFFFAOYSA-O
Compound name
2-[[3-(dodecanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

607.4815 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.48878 261.8
[M+Na]+ 630.47072 265.7
[M-H]- 606.47422 257.0
[M+NH4]+ 625.51532 265.5
[M+K]+ 646.44466 263.7
[M+H-H2O]+ 590.47876 245.8
[M+HCOO]- 652.47970 269.8
[M+CH3COO]- 666.49535 264.6
[M+Na-2H]- 628.45617 243.0
[M]+ 607.48095 256.6
[M]- 607.48205 256.6
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