PubChemLite - Cv-3988 (C28H54N2O7PS)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(O)OCC[N+]1=CSC=C1)OC

InChI

InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33)/p+1

InChIKey

NMHKTASGTFXJPL-UHFFFAOYSA-O

Compound name

[3-[hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxy-2-methoxypropyl] N-octadecylcarbamate

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]+	594.34618	249.9
[M+Na]+	616.32812	255.3
[M-H]-	592.33162	240.6
[M+NH4]+	611.37272	252.4
[M+K]+	632.30206	246.8
[M+H-H2O]+	576.33616	238.2
[M+HCOO]-	638.33710	262.1
[M+CH3COO]-	652.35275	247.9
[M+Na-2H]-	614.31357	231.1
[M]+	593.33835	246.7
[M]-	593.33945	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.34618

249.9

[M+Na]+

616.32812

255.3

[M-H]-

592.33162

240.6

[M+NH4]+

611.37272

252.4

[M+K]+

632.30206

246.8

[M+H-H2O]+

576.33616

238.2

[M+HCOO]-

638.33710

262.1

[M+CH3COO]-

652.35275

247.9

[M+Na-2H]-

614.31357

231.1

[M]+

593.33835

246.7

[M]-

593.33945

246.7

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

Cv-3988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe