PubChemLite - Dirozalkib (C27H32ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1C3CCNCC3)OCCO2)NC4=NC=C(C(=N4)NC5=CC=CC=C5S(=O)(=O)C(C)C)Cl

InChI

InChI=1S/C27H32ClN5O4S/c1-16(2)38(34,35)22-7-5-4-6-20(22)31-26-19(28)15-30-27(33-26)32-21-14-17(3)23(18-8-10-29-11-9-18)25-24(21)36-12-13-37-25/h4-7,14-16,18,29H,8-13H2,1-3H3,(H2,30,31,32,33)

InChIKey

ABKQZNVWMCRCGQ-UHFFFAOYSA-N

Compound name

5-chloro-2-N-(6-methyl-5-piperidin-4-yl-2,3-dihydro-1,4-benzodioxin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

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]+	558.19362	230.1
[M+Na]+	580.17556	233.7
[M-H]-	556.17906	237.9
[M+NH4]+	575.22016	228.0
[M+K]+	596.14950	228.6
[M+H-H2O]+	540.18360	218.3
[M+HCOO]-	602.18454	229.2
[M+CH3COO]-	616.20019	233.7
[M+Na-2H]-	578.16101	230.9
[M]+	557.18579	229.7
[M]-	557.18689	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.19362

230.1

[M+Na]+

580.17556

233.7

[M-H]-

556.17906

237.9

[M+NH4]+

575.22016

228.0

[M+K]+

596.14950

228.6

[M+H-H2O]+

540.18360

218.3

[M+HCOO]-

602.18454

229.2

[M+CH3COO]-

616.20019

233.7

[M+Na-2H]-

578.16101

230.9

[M]+

557.18579

229.7

[M]-

557.18689

229.7

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

Dirozalkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe