PubChemLite - Adafosbuvir (C22H29FN3O10P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@]1([C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)O)O)F)OC3=CC=CC=C3

InChI

InChI=1S/C22H29FN3O10P/c1-13(2)34-17(28)14(3)25-37(32,36-15-8-6-5-7-9-15)33-12-22(23)18(29)21(4,31)19(35-22)26-11-10-16(27)24-20(26)30/h5-11,13-14,18-19,29,31H,12H2,1-4H3,(H,25,32)(H,24,27,30)/t14-,18-,19+,21+,22+,37-/m0/s1

InChIKey

NIJYGVDQZBBONK-SEUXLIJBSA-N

Compound name

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]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]+	546.16478	213.9
[M+Na]+	568.14672	217.1
[M-H]-	544.15022	215.9
[M+NH4]+	563.19132	217.7
[M+K]+	584.12066	219.1
[M+H-H2O]+	528.15476	203.6
[M+HCOO]-	590.15570	229.2
[M+CH3COO]-	604.17135	243.3
[M+Na-2H]-	566.13217	212.8
[M]+	545.15695	218.0
[M]-	545.15805	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.16478

213.9

[M+Na]+

568.14672

217.1

[M-H]-

544.15022

215.9

[M+NH4]+

563.19132

217.7

[M+K]+

584.12066

219.1

[M+H-H2O]+

528.15476

203.6

[M+HCOO]-

590.15570

229.2

[M+CH3COO]-

604.17135

243.3

[M+Na-2H]-

566.13217

212.8

[M]+

545.15695

218.0

[M]-

545.15805

218.0

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

Adafosbuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe