PubChemLite - 2',3'-dideoxy-2',3'-didehydrothymidine 5'-[phenyl (dimethyl,l-aspartyl)] phosphoamidate (C22H26N3O10P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CC(=O)OC)C(=O)OC)OC3=CC=CC=C3

InChI

InChI=1S/C22H26N3O10P/c1-14-12-25(22(29)23-20(14)27)18-10-9-16(34-18)13-33-36(30,35-15-7-5-4-6-8-15)24-17(21(28)32-3)11-19(26)31-2/h4-10,12,16-18H,11,13H2,1-3H3,(H,24,30)(H,23,27,29)/t16-,17-,18+,36?/m0/s1

InChIKey

TVORXBNIFFPHJG-FKCQIXRRSA-N

Compound name

dimethyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

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]+	524.14284	212.1
[M+Na]+	546.12478	214.3
[M-H]-	522.12828	217.7
[M+NH4]+	541.16938	213.6
[M+K]+	562.09872	216.1
[M+H-H2O]+	506.13282	199.5
[M+HCOO]-	568.13376	233.0
[M+CH3COO]-	582.14941	242.3
[M+Na-2H]-	544.11023	209.6
[M]+	523.13501	219.4
[M]-	523.13611	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14284

212.1

[M+Na]+

546.12478

214.3

[M-H]-

522.12828

217.7

[M+NH4]+

541.16938

213.6

[M+K]+

562.09872

216.1

[M+H-H2O]+

506.13282

199.5

[M+HCOO]-

568.13376

233.0

[M+CH3COO]-

582.14941

242.3

[M+Na-2H]-

544.11023

209.6

[M]+

523.13501

219.4

[M]-

523.13611

219.4

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'-[phenyl (dimethyl,l-aspartyl)] phosphoamidate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe