PubChemLite - Desmethyltozasertib (C22H26N8OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCNCC5

InChI

InChI=1S/C22H26N8OS/c1-14-12-19(29-28-14)25-18-13-20(30-10-8-23-9-11-30)27-22(26-18)32-17-6-4-16(5-7-17)24-21(31)15-2-3-15/h4-7,12-13,15,23H,2-3,8-11H2,1H3,(H,24,31)(H2,25,26,27,28,29)

InChIKey

BMPDSCNEIPYGDD-UHFFFAOYSA-N

Compound name

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-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]+	451.20232	203.0
[M+Na]+	473.18426	209.3
[M-H]-	449.18776	208.2
[M+NH4]+	468.22886	199.8
[M+K]+	489.15820	198.2
[M+H-H2O]+	433.19230	192.8
[M+HCOO]-	495.19324	211.7
[M+CH3COO]-	509.20889	207.5
[M+Na-2H]-	471.16971	201.6
[M]+	450.19449	199.7
[M]-	450.19559	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20232

203.0

[M+Na]+

473.18426

209.3

[M-H]-

449.18776

208.2

[M+NH4]+

468.22886

199.8

[M+K]+

489.15820

198.2

[M+H-H2O]+

433.19230

192.8

[M+HCOO]-

495.19324

211.7

[M+CH3COO]-

509.20889

207.5

[M+Na-2H]-

471.16971

201.6

[M]+

450.19449

199.7

[M]-

450.19559

199.7

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

Desmethyltozasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe