PubChemLite - Rovafovir etalafenamide (C21H24FN6O6P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)F)OC4=CC=CC=C4

InChI

InChI=1S/C21H24FN6O6P/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,16-,20+,35+/m0/s1

InChIKey

OCJRRXHWPBXZSU-BJBBEUPESA-N

Compound name

ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-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]+	507.15518	211.0
[M+Na]+	529.13712	215.2
[M-H]-	505.14062	215.7
[M+NH4]+	524.18172	214.0
[M+K]+	545.11106	214.7
[M+H-H2O]+	489.14516	197.2
[M+HCOO]-	551.14610	231.9
[M+CH3COO]-	565.16175	244.1
[M+Na-2H]-	527.12257	209.1
[M]+	506.14735	215.9
[M]-	506.14845	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15518

211.0

[M+Na]+

529.13712

215.2

[M-H]-

505.14062

215.7

[M+NH4]+

524.18172

214.0

[M+K]+

545.11106

214.7

[M+H-H2O]+

489.14516

197.2

[M+HCOO]-

551.14610

231.9

[M+CH3COO]-

565.16175

244.1

[M+Na-2H]-

527.12257

209.1

[M]+

506.14735

215.9

[M]-

506.14845

215.9

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

Rovafovir etalafenamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe