PubChemLite - 2-(hydroxymethyl)-5-[n^4-[4-[[(diethylphosphono)carbonyl]oxy]butyl]cytosin-1'-yl]-1,3-oxathiolane (C16H26N3O8PS)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C(=O)OCCCNC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO)OCC

InChI

InChI=1S/C16H26N3O8PS/c1-3-25-28(23,26-4-2)16(22)24-9-5-7-17-12-6-8-19(15(21)18-12)13-11-29-14(10-20)27-13/h6,8,13-14,20H,3-5,7,9-11H2,1-2H3,(H,17,18,21)/t13-,14+/m1/s1

InChIKey

SMOUMMNTXAQWGL-KGLIPLIRSA-N

Compound name

3-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]propyl diethoxyphosphorylformate

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]+	452.12511	197.1
[M+Na]+	474.10705	200.0
[M-H]-	450.11055	198.8
[M+NH4]+	469.15165	203.2
[M+K]+	490.08099	200.0
[M+H-H2O]+	434.11509	186.2
[M+HCOO]-	496.11603	214.7
[M+CH3COO]-	510.13168	226.3
[M+Na-2H]-	472.09250	194.9
[M]+	451.11728	205.5
[M]-	451.11838	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12511

197.1

[M+Na]+

474.10705

200.0

[M-H]-

450.11055

198.8

[M+NH4]+

469.15165

203.2

[M+K]+

490.08099

200.0

[M+H-H2O]+

434.11509

186.2

[M+HCOO]-

496.11603

214.7

[M+CH3COO]-

510.13168

226.3

[M+Na-2H]-

472.09250

194.9

[M]+

451.11728

205.5

[M]-

451.11838

205.5

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

2-(hydroxymethyl)-5-[n^4-[4-[[(diethylphosphono)carbonyl]oxy]butyl]cytosin-1'-yl]-1,3-oxathiolane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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