PubChemLite - Bemnifosbuvir (C24H33FN7O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)/t14-,16+,18+,22+,24+,40-/m0/s1

InChIKey

OISLSHLAXHALQZ-LZEIJKKFSA-N

Compound name

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-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]+	582.22358	227.2
[M+Na]+	604.20552	229.5
[M-H]-	580.20902	231.0
[M+NH4]+	599.25012	228.5
[M+K]+	620.17946	230.8
[M+H-H2O]+	564.21356	215.0
[M+HCOO]-	626.21450	244.4
[M+CH3COO]-	640.23015	262.0
[M+Na-2H]-	602.19097	224.4
[M]+	581.21575	231.6
[M]-	581.21685	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.22358

227.2

[M+Na]+

604.20552

229.5

[M-H]-

580.20902

231.0

[M+NH4]+

599.25012

228.5

[M+K]+

620.17946

230.8

[M+H-H2O]+

564.21356

215.0

[M+HCOO]-

626.21450

244.4

[M+CH3COO]-

640.23015

262.0

[M+Na-2H]-

602.19097

224.4

[M]+

581.21575

231.6

[M]-

581.21685

231.6

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

Bemnifosbuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe