PubChemLite - Sphingosyl-phosphocholine (C23H50N2O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O

InChI

InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1

InChIKey

JLVSPVFPBBFMBE-HXSWCURESA-O

Compound name

2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	466.35301	221.8
[M+Na]+	488.33495	226.8
[M-H]-	464.33845	218.9
[M+NH4]+	483.37955	221.8
[M+K]+	504.30889	220.9
[M+H-H2O]+	448.34299	205.2
[M+HCOO]-	510.34393	231.2
[M+CH3COO]-	524.35958	234.0
[M+Na-2H]-	486.32040	206.8
[M]+	465.34518	214.6
[M]-	465.34628	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.35301

221.8

[M+Na]+

488.33495

226.8

[M-H]-

464.33845

218.9

[M+NH4]+

483.37955

221.8

[M+K]+

504.30889

220.9

[M+H-H2O]+

448.34299

205.2

[M+HCOO]-

510.34393

231.2

[M+CH3COO]-

524.35958

234.0

[M+Na-2H]-

486.32040

206.8

[M]+

465.34518

214.6

[M]-

465.34628

214.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sphingosyl-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe