PubChemLite - Bn 52208 (C29H63N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN(C)CC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC

InChI

InChI=1S/C29H62N3O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(3)26-28(38-29(33)30-2)27-37-39(34,35)36-25-24-32(4,5)6/h28H,7-27H2,1-6H3,(H-,30,33,34,35)/p+1

InChIKey

DDTNMALHFGFFMI-UHFFFAOYSA-O

Compound name

2-[hydroxy-[2-(methylcarbamoyloxy)-3-[methyl(octadecyl)amino]propoxy]phosphoryl]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]+	581.45271	259.2
[M+Na]+	603.43465	266.1
[M-H]-	579.43815	259.7
[M+NH4]+	598.47925	265.9
[M+K]+	619.40859	262.3
[M+H-H2O]+	563.44269	244.3
[M+HCOO]-	625.44363	265.7
[M+CH3COO]-	639.45928	263.5
[M+Na-2H]-	601.42010	242.4
[M]+	580.44488	253.0
[M]-	580.44598	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.45271

259.2

[M+Na]+

603.43465

266.1

[M-H]-

579.43815

259.7

[M+NH4]+

598.47925

265.9

[M+K]+

619.40859

262.3

[M+H-H2O]+

563.44269

244.3

[M+HCOO]-

625.44363

265.7

[M+CH3COO]-

639.45928

263.5

[M+Na-2H]-

601.42010

242.4

[M]+

580.44488

253.0

[M]-

580.44598

253.0

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

Bn 52208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe