PubChemLite - C17 lysosphingomyelin (C22H48N2O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3/p+1/b17-16+/t21-,22+/m0/s1

InChIKey

AAERQLSYRRXFMA-FYBNUODKSA-O

Compound name

2-[[(E,2S,3R)-2-amino-3-hydroxyheptadec-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]+	452.33736	218.2
[M+Na]+	474.31930	223.5
[M-H]-	450.32280	215.7
[M+NH4]+	469.36390	218.3
[M+K]+	490.29324	217.1
[M+H-H2O]+	434.32734	201.7
[M+HCOO]-	496.32828	228.1
[M+CH3COO]-	510.34393	231.1
[M+Na-2H]-	472.30475	203.6
[M]+	451.32953	211.1
[M]-	451.33063	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.33736

218.2

[M+Na]+

474.31930

223.5

[M-H]-

450.32280

215.7

[M+NH4]+

469.36390

218.3

[M+K]+

490.29324

217.1

[M+H-H2O]+

434.32734

201.7

[M+HCOO]-

496.32828

228.1

[M+CH3COO]-

510.34393

231.1

[M+Na-2H]-

472.30475

203.6

[M]+

451.32953

211.1

[M]-

451.33063

211.1

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

C17 lysosphingomyelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe