PubChemLite - 3'-azido-3'-deoxythymidine 5'-(ethyl)(ethoxycarbonyl)phosphonate (C15H22N5O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(OCC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]

InChI

InChI=1S/C15H22N5O8P/c1-4-25-15(23)29(24,26-5-2)27-8-11-10(18-19-16)6-12(28-11)20-7-9(3)13(21)17-14(20)22/h7,10-12H,4-6,8H2,1-3H3,(H,17,21,22)/t10-,11+,12+,29?/m0/s1

InChIKey

UJPQXYKPTBTVPZ-FPRCBHJHSA-N

Compound name

ethyl [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]formate

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]+	432.12788	191.4
[M+Na]+	454.10982	195.7
[M-H]-	430.11332	196.9
[M+NH4]+	449.15442	198.4
[M+K]+	470.08376	191.5
[M+H-H2O]+	414.11786	184.4
[M+HCOO]-	476.11880	219.2
[M+CH3COO]-	490.13445	225.5
[M+Na-2H]-	452.09527	196.4
[M]+	431.12005	195.2
[M]-	431.12115	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.12788

191.4

[M+Na]+

454.10982

195.7

[M-H]-

430.11332

196.9

[M+NH4]+

449.15442

198.4

[M+K]+

470.08376

191.5

[M+H-H2O]+

414.11786

184.4

[M+HCOO]-

476.11880

219.2

[M+CH3COO]-

490.13445

225.5

[M+Na-2H]-

452.09527

196.4

[M]+

431.12005

195.2

[M]-

431.12115

195.2

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

3'-azido-3'-deoxythymidine 5'-(ethyl)(ethoxycarbonyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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