PubChemLite - Vebicorvir (C19H12F3N3O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C(F)(F)F

InChI

InChI=1S/C19H12F3N3O4S2/c20-19(21,22)18-24-9-11(30-18)8-23-16(26)10-5-6-15-13(7-10)25-17(27)12-3-1-2-4-14(12)31(15,28)29/h1-7,9H,8H2,(H,23,26)(H,25,27)

InChIKey

LBJVBJYMZKEREY-UHFFFAOYSA-N

Compound name

6,11,11-trioxo-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-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]+	468.02941	201.2
[M+Na]+	490.01135	209.6
[M-H]-	466.01485	203.1
[M+NH4]+	485.05595	211.4
[M+K]+	505.98529	207.0
[M+H-H2O]+	450.01939	192.7
[M+HCOO]-	512.02033	205.3
[M+CH3COO]-	526.03598	207.9
[M+Na-2H]-	487.99680	203.1
[M]+	467.02158	199.3
[M]-	467.02268	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.02941

201.2

[M+Na]+

490.01135

209.6

[M-H]-

466.01485

203.1

[M+NH4]+

485.05595

211.4

[M+K]+

505.98529

207.0

[M+H-H2O]+

450.01939

192.7

[M+HCOO]-

512.02033

205.3

[M+CH3COO]-

526.03598

207.9

[M+Na-2H]-

487.99680

203.1

[M]+

467.02158

199.3

[M]-

467.02268

199.3

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

Vebicorvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe