PubChemLite - Bersacapavir (C16H14F4N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)NS(=O)(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C

InChI

InChI=1S/C16H14F4N4O3S/c1-9(16(18,19)20)23-28(26,27)12-6-14(24(2)8-12)15(25)22-11-3-4-13(17)10(5-11)7-21/h3-6,8-9,23H,1-2H3,(H,22,25)/t9-/m0/s1

InChIKey

SBVBIDUKSBJYEF-VIFPVBQESA-N

Compound name

N-(3-cyano-4-fluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-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]+	419.07955	187.1
[M+Na]+	441.06149	192.0
[M+NH4]+	436.10609	185.7
[M+K]+	457.03543	186.0
[M-H]-	417.06499	175.5
[M+Na-2H]-	439.04694	185.8
[M]+	418.07172	183.6
[M]-	418.07282	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.07955

187.1

[M+Na]+

441.06149

192.0

[M+NH4]+

436.10609

185.7

[M+K]+

457.03543

186.0

[M-H]-

417.06499

175.5

[M+Na-2H]-

439.04694

185.8

[M]+

418.07172

183.6

[M]-

418.07282

183.6

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

Bersacapavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe