PubChemLite - Bay-598 (C22H20Cl2F2N6O3)

Structural Information

Molecular Formula

SMILES

CCN([C@H]1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO

InChI

InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1

InChIKey

OTTJIRVZJJGFTK-SFHVURJKSA-N

Compound name

N-[(4S)-2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide

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]+	525.10148	208.4
[M+Na]+	547.08342	216.7
[M+NH4]+	542.12802	208.2
[M+K]+	563.05736	209.8
[M-H]-	523.08692	202.0
[M+Na-2H]-	545.06887	209.8
[M]+	524.09365	206.9
[M]-	524.09475	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.10148

208.4

[M+Na]+

547.08342

216.7

[M+NH4]+

542.12802

208.2

[M+K]+

563.05736

209.8

[M-H]-

523.08692

202.0

[M+Na-2H]-

545.06887

209.8

[M]+

524.09365

206.9

[M]-

524.09475

206.9

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

Bay-598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe