PubChemLite - Chf-6523 (C33H32N8O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=C(C2=CC=CC=C2C(=O)O1)C3=CC=CC(=C3)CN4CCN(CC4)C)N5C6=NC=NC(=C6C(=N5)C7=CC(=CN=C7)O)N

InChI

InChI=1S/C33H32N8O3/c1-20(41-32-28(31(34)36-19-37-32)29(38-41)23-15-24(42)17-35-16-23)30-27(25-8-3-4-9-26(25)33(43)44-30)22-7-5-6-21(14-22)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,42H,10-13,18H2,1-2H3,(H2,34,36,37)/t20-/m0/s1

InChIKey

JSUNXOYZTNBLOP-FQEVSTJZSA-N

Compound name

3-[(1S)-1-[4-amino-3-(5-hydroxypyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one

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]+	589.26705	246.2
[M+Na]+	611.24899	264.5
[M+NH4]+	606.29359	249.8
[M+K]+	627.22293	258.3
[M-H]-	587.25249	255.2
[M+Na-2H]-	609.23444	253.8
[M]+	588.25922	251.5
[M]-	588.26032	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.26705

246.2

[M+Na]+

611.24899

264.5

[M+NH4]+

606.29359

249.8

[M+K]+

627.22293

258.3

[M-H]-

587.25249

255.2

[M+Na-2H]-

609.23444

253.8

[M]+

588.25922

251.5

[M]-

588.26032

251.5

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

Chf-6523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe