PubChemLite - Acalabrutinib (C26H23N7O2)

Structural Information

Molecular Formula

SMILES

CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5

InChI

InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1

InChIKey

WDENQIQQYWYTPO-IBGZPJMESA-N

Compound name

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

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]+	466.19858	212.0
[M+Na]+	488.18052	219.6
[M-H]-	464.18402	214.3
[M+NH4]+	483.22512	214.3
[M+K]+	504.15446	208.9
[M+H-H2O]+	448.18856	192.4
[M+HCOO]-	510.18950	221.4
[M+CH3COO]-	524.20515	215.8
[M+Na-2H]-	486.16597	207.4
[M]+	465.19075	203.9
[M]-	465.19185	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.19858

212.0

[M+Na]+

488.18052

219.6

[M-H]-

464.18402

214.3

[M+NH4]+

483.22512

214.3

[M+K]+

504.15446

208.9

[M+H-H2O]+

448.18856

192.4

[M+HCOO]-

510.18950

221.4

[M+CH3COO]-

524.20515

215.8

[M+Na-2H]-

486.16597

207.4

[M]+

465.19075

203.9

[M]-

465.19185

203.9

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

Acalabrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe