PubChemLite - Chembl5435224 (C34H36N8O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H36N8O4/c1-23-18-26(21-36)19-24(2)30(23)45-31-27(22-38-32(40-31)39-28-9-6-25(20-35)7-10-28)8-11-29(43)37-12-13-41-14-16-42(17-15-41)33(44)46-34(3,4)5/h6-7,9-10,18-19,22H,12-17H2,1-5H3,(H,37,43)(H,38,39,40)

InChIKey

IQUHZHZAVFFYOC-UHFFFAOYSA-N

Compound name

tert-butyl 4-[2-[3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]prop-2-ynoylamino]ethyl]piperazine-1-carboxylate

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]+	621.29323	210.0
[M+Na]+	643.27517	213.5
[M-H]-	619.27867	209.7
[M+NH4]+	638.31977	206.8
[M+K]+	659.24911	208.2
[M+H-H2O]+	603.28321	193.1
[M+HCOO]-	665.28415	208.1
[M+CH3COO]-	679.29980	263.2
[M+Na-2H]-	641.26062	203.9
[M]+	620.28540	200.2
[M]-	620.28650	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.29323

210.0

[M+Na]+

643.27517

213.5

[M-H]-

619.27867

209.7

[M+NH4]+

638.31977

206.8

[M+K]+

659.24911

208.2

[M+H-H2O]+

603.28321

193.1

[M+HCOO]-

665.28415

208.1

[M+CH3COO]-

679.29980

263.2

[M+Na-2H]-

641.26062

203.9

[M]+

620.28540

200.2

[M]-

620.28650

200.2

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

Chembl5435224

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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