PubChemLite - 2',3'-dideoxy-2',3'-didehydrothymidine 5'-(ethyl)(ethoxycarbonyl)phosphonate (C15H21N2O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21N2O8P/c1-4-22-15(20)26(21,23-5-2)24-9-11-6-7-12(25-11)17-8-10(3)13(18)16-14(17)19/h6-8,11-12H,4-5,9H2,1-3H3,(H,16,18,19)/t11-,12+,26?/m0/s1

InChIKey

OZNNUWDMOCGYCD-RQHBRFEVSA-N

Compound name

ethyl [ethoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]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]+	389.11083	183.0
[M+Na]+	411.09277	189.9
[M-H]-	387.09627	185.8
[M+NH4]+	406.13737	191.9
[M+K]+	427.06671	190.1
[M+H-H2O]+	371.10081	172.7
[M+HCOO]-	433.10175	205.8
[M+CH3COO]-	447.11740	214.9
[M+Na-2H]-	409.07822	182.1
[M]+	388.10300	191.1
[M]-	388.10410	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.11083

183.0

[M+Na]+

411.09277

189.9

[M-H]-

387.09627

185.8

[M+NH4]+

406.13737

191.9

[M+K]+

427.06671

190.1

[M+H-H2O]+

371.10081

172.7

[M+HCOO]-

433.10175

205.8

[M+CH3COO]-

447.11740

214.9

[M+Na-2H]-

409.07822

182.1

[M]+

388.10300

191.1

[M]-

388.10410

191.1

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

2',3'-dideoxy-2',3'-didehydrothymidine 5'-(ethyl)(ethoxycarbonyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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