PubChemLite - Chembl5402926 (C30H29N7O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2C#CC(=O)NCCCN3CCOCC3)NC4=CC=C(C=C4)C#N)C)C#N

InChI

InChI=1S/C30H29N7O3/c1-21-16-24(19-32)17-22(2)28(21)40-29-25(6-9-27(38)33-10-3-11-37-12-14-39-15-13-37)20-34-30(36-29)35-26-7-4-23(18-31)5-8-26/h4-5,7-8,16-17,20H,3,10-15H2,1-2H3,(H,33,38)(H,34,35,36)

InChIKey

GONAOGQFENXLOC-UHFFFAOYSA-N

Compound name

3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(3-morpholin-4-ylpropyl)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]+	536.24048	198.3
[M+Na]+	558.22242	203.4
[M-H]-	534.22592	198.7
[M+NH4]+	553.26702	196.6
[M+K]+	574.19636	197.0
[M+H-H2O]+	518.23046	181.3
[M+HCOO]-	580.23140	198.1
[M+CH3COO]-	594.24705	196.9
[M+Na-2H]-	556.20787	193.5
[M]+	535.23265	188.5
[M]-	535.23375	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.24048

198.3

[M+Na]+

558.22242

203.4

[M-H]-

534.22592

198.7

[M+NH4]+

553.26702

196.6

[M+K]+

574.19636

197.0

[M+H-H2O]+

518.23046

181.3

[M+HCOO]-

580.23140

198.1

[M+CH3COO]-

594.24705

196.9

[M+Na-2H]-

556.20787

193.5

[M]+

535.23265

188.5

[M]-

535.23375

188.5

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

Chembl5402926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe