PubChemLite - Chembl5404897 (C27H24N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC=C2C#CC(=O)NCCOCCO)NC3=CC=C(C=C3)C#N)C)C#N

InChI

InChI=1S/C27H24N6O4/c1-18-13-21(16-29)14-19(2)25(18)37-26-22(5-8-24(35)30-9-11-36-12-10-34)17-31-27(33-26)32-23-6-3-20(15-28)4-7-23/h3-4,6-7,13-14,17,34H,9-12H2,1-2H3,(H,30,35)(H,31,32,33)

InChIKey

ZEWGTWNMBCJNFO-UHFFFAOYSA-N

Compound name

3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-[2-(2-hydroxyethoxy)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]+	497.19318	199.5
[M+Na]+	519.17512	205.2
[M-H]-	495.17862	200.4
[M+NH4]+	514.21972	199.8
[M+K]+	535.14906	200.2
[M+H-H2O]+	479.18316	183.9
[M+HCOO]-	541.18410	201.5
[M+CH3COO]-	555.19975	254.4
[M+Na-2H]-	517.16057	194.8
[M]+	496.18535	191.5
[M]-	496.18645	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19318

199.5

[M+Na]+

519.17512

205.2

[M-H]-

495.17862

200.4

[M+NH4]+

514.21972

199.8

[M+K]+

535.14906

200.2

[M+H-H2O]+

479.18316

183.9

[M+HCOO]-

541.18410

201.5

[M+CH3COO]-

555.19975

254.4

[M+Na-2H]-

517.16057

194.8

[M]+

496.18535

191.5

[M]-

496.18645

191.5

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

Chembl5404897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe