PubChemLite - Sofnobrutinib (C26H23FN8O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)NC2=NC(=NC(=N2)N)C3=C(C(=CC=C3)N4C=CC5=CC(=CC(=C5C4=O)F)C6CC6)CO

InChI

InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)

InChIKey

RQYDQAPLARKISN-UHFFFAOYSA-N

Compound name

2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-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]+	499.20008	230.0
[M+Na]+	521.18202	242.7
[M-H]-	497.18552	237.8
[M+NH4]+	516.22662	226.1
[M+K]+	537.15596	229.5
[M+H-H2O]+	481.19006	217.1
[M+HCOO]-	543.19100	245.9
[M+CH3COO]-	557.20665	235.5
[M+Na-2H]-	519.16747	229.6
[M]+	498.19225	232.8
[M]-	498.19335	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20008

230.0

[M+Na]+

521.18202

242.7

[M-H]-

497.18552

237.8

[M+NH4]+

516.22662

226.1

[M+K]+

537.15596

229.5

[M+H-H2O]+

481.19006

217.1

[M+HCOO]-

543.19100

245.9

[M+CH3COO]-

557.20665

235.5

[M+Na-2H]-

519.16747

229.6

[M]+

498.19225

232.8

[M]-

498.19335

232.8

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

Sofnobrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe