PubChemLite - Chembl5425795 (C30H30N8O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2C#CC(=O)NCCN3CCN(CC3)S(=O)(=O)C)NC4=CC=C(C=C4)C#N)C)C#N

InChI

InChI=1S/C30H30N8O4S/c1-21-16-24(19-32)17-22(2)28(21)42-29-25(20-34-30(36-29)35-26-7-4-23(18-31)5-8-26)6-9-27(39)33-10-11-37-12-14-38(15-13-37)43(3,40)41/h4-5,7-8,16-17,20H,10-15H2,1-3H3,(H,33,39)(H,34,35,36)

InChIKey

VTEGGSMTHZSNGC-UHFFFAOYSA-N

Compound name

3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]prop-2-ynamide

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]+	599.21834	211.6
[M+Na]+	621.20028	216.1
[M-H]-	597.20378	212.2
[M+NH4]+	616.24488	209.2
[M+K]+	637.17422	211.3
[M+H-H2O]+	581.20832	195.4
[M+HCOO]-	643.20926	208.7
[M+CH3COO]-	657.22491	260.5
[M+Na-2H]-	619.18573	205.9
[M]+	598.21051	202.4
[M]-	598.21161	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.21834

211.6

[M+Na]+

621.20028

216.1

[M-H]-

597.20378

212.2

[M+NH4]+

616.24488

209.2

[M+K]+

637.17422

211.3

[M+H-H2O]+

581.20832

195.4

[M+HCOO]-

643.20926

208.7

[M+CH3COO]-

657.22491

260.5

[M+Na-2H]-

619.18573

205.9

[M]+

598.21051

202.4

[M]-

598.21161

202.4

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

Chembl5425795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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