Bizrolertinib (C27H26F2N8O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=NC3=C2C(=C(C=C3)OC)O[C@@H]4CCN(CC4(F)F)C)OC5=CC6=NC=NN6C=N5

InChI

InChI=1S/C27H26F2N8O3/c1-16-10-17(4-6-19(16)39-23-11-22-31-14-34-37(22)15-33-23)35-26-24-18(30-13-32-26)5-7-20(38-3)25(24)40-21-8-9-36(2)12-27(21,28)29/h4-7,10-11,13-15,21H,8-9,12H2,1-3H3,(H,30,32,35)/t21-/m1/s1

InChIKey

PTKRHBXNNDLRPO-OAQYLSRUSA-N

Compound name

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

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]+	549.216876	233.1
[M+Na]+	571.198818	242.8
[M-H]-	547.202324	237.0
[M+NH4]+	566.243423	232.9
[M+K]+	587.172758	233.5
[M+H-H2O]+	531.206860	214.8
[M+HCOO]-	593.207801	241.5
[M+CH3COO]-	607.223451	237.3
[M+Na-2H]-	569.184266	234.1
[M]+	548.20905142	234.5
[M]-	548.21014858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.216876

233.1

[M+Na]+

571.198818

242.8

[M-H]-

547.202324

237.0

[M+NH4]+

566.243423

232.9

[M+K]+

587.172758

233.5

[M+H-H2O]+

531.206860

214.8

[M+HCOO]-

593.207801

241.5

[M+CH3COO]-

607.223451

237.3

[M+Na-2H]-

569.184266

234.1

[M]+

548.20905142

234.5

[M]-

548.21014858

234.5

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

Bizrolertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe