PubChemLite - Nesbuvir (C22H23FN2O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N(CCO)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)

InChIKey

WTDWVLJJJOTABN-UHFFFAOYSA-N

Compound name

5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

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]+	447.13844	192.9
[M+Na]+	469.12038	202.0
[M-H]-	445.12388	203.8
[M+NH4]+	464.16498	199.1
[M+K]+	485.09432	197.7
[M+H-H2O]+	429.12842	185.5
[M+HCOO]-	491.12936	209.6
[M+CH3COO]-	505.14501	235.1
[M+Na-2H]-	467.10583	194.7
[M]+	446.13061	202.6
[M]-	446.13171	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13844

192.9

[M+Na]+

469.12038

202.0

[M-H]-

445.12388

203.8

[M+NH4]+

464.16498

199.1

[M+K]+

485.09432

197.7

[M+H-H2O]+

429.12842

185.5

[M+HCOO]-

491.12936

209.6

[M+CH3COO]-

505.14501

235.1

[M+Na-2H]-

467.10583

194.7

[M]+

446.13061

202.6

[M]-

446.13171

202.6

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

Nesbuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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