CID 5031

88876-07-7

Structural Information

Molecular Formula
C27H58N2O6P
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChI
InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)28-24-26(33-5)25-35-36(31,32)34-23-22-29(2,3)4/h26H,6-25H2,1-5H3,(H-,28,30,31,32)/p+1
InChIKey
KTJPWDKOKGANNX-UHFFFAOYSA-O
Compound name
2-[hydroxy-[2-methoxy-3-(octadecanoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

537.40326 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.41054 244.5
[M+Na]+ 560.39248 249.3
[M-H]- 536.39598 241.6
[M+NH4]+ 555.43708 248.3
[M+K]+ 576.36642 245.2
[M+H-H2O]+ 520.40052 229.1
[M+HCOO]- 582.40146 254.5
[M+CH3COO]- 596.41711 250.5
[M+Na-2H]- 558.37793 227.8
[M]+ 537.40271 239.4
[M]- 537.40381 239.4
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