CID 514200

1-dodecanamido-2-hexyloxypropyl-3-phosphocholine

Structural Information

Molecular Formula
C26H56N2O6P
SMILES
CCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCC
InChI
InChI=1S/C26H55N2O6P/c1-6-8-10-12-13-14-15-16-17-19-26(29)27-23-25(32-21-18-11-9-7-2)24-34-35(30,31)33-22-20-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)/p+1
InChIKey
LFOWJZVRCXCWHR-UHFFFAOYSA-O
Compound name
2-[[3-(dodecanoylamino)-2-hexoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.3876 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.39488 240.9
[M+Na]+ 546.37682 246.0
[M-H]- 522.38032 238.4
[M+NH4]+ 541.42142 244.8
[M+K]+ 562.35076 241.5
[M+H-H2O]+ 506.38486 225.7
[M+HCOO]- 568.38580 251.4
[M+CH3COO]- 582.40145 247.6
[M+Na-2H]- 544.36227 224.7
[M]+ 523.38705 235.9
[M]- 523.38815 235.9
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

No patent data available for this compound.