PubChemLite - Civorebrutinib (C23H22ClN7O2)

Structural Information

Molecular Formula

SMILES

C1CC2(CC2)N(C[C@@H]1N3C(=C(C(=N3)C4=CC=C(C=C4)OC5=NC=C(C=C5)Cl)C(=O)N)N)C#N

InChI

InChI=1S/C23H22ClN7O2/c24-15-3-6-18(28-11-15)33-17-4-1-14(2-5-17)20-19(22(27)32)21(26)31(29-20)16-7-8-23(9-10-23)30(12-16)13-25/h1-6,11,16H,7-10,12,26H2,(H2,27,32)/t16-/m1/s1

InChIKey

OSEITUBGGJDFBK-MRXNPFEDSA-N

Compound name

5-amino-3-[4-(5-chloropyridin-2-yl)oxyphenyl]-1-[(6R)-4-cyano-4-azaspiro[2.5]octan-6-yl]pyrazole-4-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]+	464.15962	206.4
[M+Na]+	486.14156	221.0
[M-H]-	462.14506	213.2
[M+NH4]+	481.18616	209.1
[M+K]+	502.11550	207.7
[M+H-H2O]+	446.14960	192.1
[M+HCOO]-	508.15054	216.2
[M+CH3COO]-	522.16619	212.8
[M+Na-2H]-	484.12701	205.4
[M]+	463.15179	203.0
[M]-	463.15289	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15962

206.4

[M+Na]+

486.14156

221.0

[M-H]-

462.14506

213.2

[M+NH4]+

481.18616

209.1

[M+K]+

502.11550

207.7

[M+H-H2O]+

446.14960

192.1

[M+HCOO]-

508.15054

216.2

[M+CH3COO]-

522.16619

212.8

[M+Na-2H]-

484.12701

205.4

[M]+

463.15179

203.0

[M]-

463.15289

203.0

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

Civorebrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe