Chembl4206693 (C28H30ClN5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1)NC(=O)CN2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5

InChI

InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)

InChIKey

OBEQPUMSPDLFGN-UHFFFAOYSA-N

Compound name

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylpropan-2-yl)acetamide

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]+	520.211016	226.5
[M+Na]+	542.192958	230.0
[M-H]-	518.196464	235.5
[M+NH4]+	537.237563	228.9
[M+K]+	558.166898	223.9
[M+H-H2O]+	502.201000	213.8
[M+HCOO]-	564.201941	233.8
[M+CH3COO]-	578.217591	231.5
[M+Na-2H]-	540.178406	226.0
[M]+	519.20319142	225.7
[M]-	519.20428858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.211016

226.5

[M+Na]+

542.192958

230.0

[M-H]-

518.196464

235.5

[M+NH4]+

537.237563

228.9

[M+K]+

558.166898

223.9

[M+H-H2O]+

502.201000

213.8

[M+HCOO]-

564.201941

233.8

[M+CH3COO]-

578.217591

231.5

[M+Na-2H]-

540.178406

226.0

[M]+

519.20319142

225.7

[M]-

519.20428858

225.7

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

Chembl4206693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe