PubChemLite - 2',3'-dideoxy-2',3'-didehydrothymidine 5'-(ethyl)(ethoxycarbonylmethyl)phosphonate (C16H23N2O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H23N2O8P/c1-4-23-14(19)10-27(22,24-5-2)25-9-12-6-7-13(26-12)18-8-11(3)15(20)17-16(18)21/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,17,20,21)/t12-,13+,27?/m0/s1

InChIKey

SPKPSOFBBMEWSQ-OUCLWYLESA-N

Compound name

ethyl 2-[ethoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]acetate

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]+	403.12648	187.7
[M+Na]+	425.10842	194.1
[M-H]-	401.11192	190.3
[M+NH4]+	420.15302	195.9
[M+K]+	441.08236	194.1
[M+H-H2O]+	385.11646	177.2
[M+HCOO]-	447.11740	210.1
[M+CH3COO]-	461.13305	217.8
[M+Na-2H]-	423.09387	186.3
[M]+	402.11865	196.1
[M]-	402.11975	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.12648

187.7

[M+Na]+

425.10842

194.1

[M-H]-

401.11192

190.3

[M+NH4]+

420.15302

195.9

[M+K]+

441.08236

194.1

[M+H-H2O]+

385.11646

177.2

[M+HCOO]-

447.11740

210.1

[M+CH3COO]-

461.13305

217.8

[M+Na-2H]-

423.09387

186.3

[M]+

402.11865

196.1

[M]-

402.11975

196.1

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)(ethoxycarbonylmethyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe