PubChemLite - Tozasertib (C23H28N8OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C

InChI

InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)

InChIKey

GCIKSSRWRFVXBI-UHFFFAOYSA-N

Compound name

N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

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]+	465.21798	206.8
[M+Na]+	487.19992	220.2
[M+NH4]+	482.24452	212.2
[M+K]+	503.17386	215.0
[M-H]-	463.20342	219.3
[M+Na-2H]-	485.18537	217.0
[M]+	464.21015	213.5
[M]-	464.21125	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21798

206.8

[M+Na]+

487.19992

220.2

[M+NH4]+

482.24452

212.2

[M+K]+

503.17386

215.0

[M-H]-

463.20342

219.3

[M+Na-2H]-

485.18537

217.0

[M]+

464.21015

213.5

[M]-

464.21125

213.5

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

Tozasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe