PubChemLite - Bepafant (C23H22ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CC(C4)C(=O)N5CCOCC5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3

InChIKey

FWYVRZOREBYLCY-UHFFFAOYSA-N

Compound name

[9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-13-yl]-morpholin-4-ylmethanone

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]+	468.12558	209.3
[M+Na]+	490.10752	221.8
[M+NH4]+	485.15212	216.2
[M+K]+	506.08146	218.8
[M-H]-	466.11102	214.1
[M+Na-2H]-	488.09297	212.0
[M]+	467.11775	213.2
[M]-	467.11885	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12558

209.3

[M+Na]+

490.10752

221.8

[M+NH4]+

485.15212

216.2

[M+K]+

506.08146

218.8

[M-H]-

466.11102

214.1

[M+Na-2H]-

488.09297

212.0

[M]+

467.11775

213.2

[M]-

467.11885

213.2

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

Bepafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe