PubChemLite - 2',3'-didehydro-2',3'-dideoxythymidine-5'-(4-iodophenyl methoxyalaninylphosphate) (C20H23IN3O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23IN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16-,17+,33?/m0/s1

InChIKey

PHJUADKPOTUFPN-MIOXLMGNSA-N

Compound name

methyl (2S)-2-[[(4-iodophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

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]+	592.03401	222.8
[M+Na]+	614.01595	220.2
[M-H]-	590.01945	221.4
[M+NH4]+	609.06055	222.3
[M+K]+	629.98989	225.8
[M+H-H2O]+	574.02399	206.9
[M+HCOO]-	636.02493	239.1
[M+CH3COO]-	650.04058	241.5
[M+Na-2H]-	612.00140	208.2
[M]+	591.02618	225.3
[M]-	591.02728	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.03401

222.8

[M+Na]+

614.01595

220.2

[M-H]-

590.01945

221.4

[M+NH4]+

609.06055

222.3

[M+K]+

629.98989

225.8

[M+H-H2O]+

574.02399

206.9

[M+HCOO]-

636.02493

239.1

[M+CH3COO]-

650.04058

241.5

[M+Na-2H]-

612.00140

208.2

[M]+

591.02618

225.3

[M]-

591.02728

225.3

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

2',3'-didehydro-2',3'-dideoxythymidine-5'-(4-iodophenyl methoxyalaninylphosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe