PubChemLite - Chembl1688889 (C24H33N7O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=NC(=C(C=C12)C(=O)NC(=O)NC3=CC(=CC=C3)OC(C)C)N(C)CCN(C)C)C

InChI

InChI=1S/C24H33N7O3/c1-15(2)34-18-10-8-9-17(13-18)25-24(33)27-23(32)20-14-19-16(3)28-31(7)22(19)26-21(20)30(6)12-11-29(4)5/h8-10,13-15H,11-12H2,1-7H3,(H2,25,27,32,33)

InChIKey

MFORNGKVWCJAME-UHFFFAOYSA-N

Compound name

6-[2-(dimethylamino)ethyl-methylamino]-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide

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]+	468.27178	216.5
[M+Na]+	490.25372	221.1
[M-H]-	466.25722	223.9
[M+NH4]+	485.29832	223.8
[M+K]+	506.22766	219.8
[M+H-H2O]+	450.26176	205.2
[M+HCOO]-	512.26270	238.4
[M+CH3COO]-	526.27835	255.0
[M+Na-2H]-	488.23917	215.8
[M]+	467.26395	224.0
[M]-	467.26505	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.27178

216.5

[M+Na]+

490.25372

221.1

[M-H]-

466.25722

223.9

[M+NH4]+

485.29832

223.8

[M+K]+

506.22766

219.8

[M+H-H2O]+

450.26176

205.2

[M+HCOO]-

512.26270

238.4

[M+CH3COO]-

526.27835

255.0

[M+Na-2H]-

488.23917

215.8

[M]+

467.26395

224.0

[M]-

467.26505

224.0

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

Chembl1688889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe