PubChemLite - Atuzabrutinib (C30H30FN7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)/C=C(\C#N)/C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N

InChI

InChI=1S/C30H30FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(17-37)38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20H,7-8,13,17H2,1-3H3,(H2,33,34,35)/b19-15+/t20-/m1/s1

InChIKey

KZMQPYCXSAGLTB-ZWUNQBBJSA-N

Compound name

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

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]+	540.25178	233.4
[M+Na]+	562.23372	239.7
[M-H]-	538.23722	234.5
[M+NH4]+	557.27832	231.7
[M+K]+	578.20766	229.1
[M+H-H2O]+	522.24176	211.9
[M+HCOO]-	584.24270	238.0
[M+CH3COO]-	598.25835	234.9
[M+Na-2H]-	560.21917	228.9
[M]+	539.24395	224.5
[M]-	539.24505	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25178

233.4

[M+Na]+

562.23372

239.7

[M-H]-

538.23722

234.5

[M+NH4]+

557.27832

231.7

[M+K]+

578.20766

229.1

[M+H-H2O]+

522.24176

211.9

[M+HCOO]-

584.24270

238.0

[M+CH3COO]-

598.25835

234.9

[M+Na-2H]-

560.21917

228.9

[M]+

539.24395

224.5

[M]-

539.24505

224.5

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

Atuzabrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe