PubChemLite - Rilzabrutinib (C36H40FN9O3)

Structural Information

Molecular Formula

SMILES

CC(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)N6CCN(CC6)C7COC7

InChI

InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1

InChIKey

LCFFREMLXLZNHE-GBOLQPHISA-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-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-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]+	666.33108	261.9
[M+Na]+	688.31302	269.0
[M+NH4]+	683.35762	257.1
[M+K]+	704.28696	262.8
[M-H]-	664.31652	258.0
[M+Na-2H]-	686.29847	260.8
[M]+	665.32325	259.8
[M]-	665.32435	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.33108

261.9

[M+Na]+

688.31302

269.0

[M+NH4]+

683.35762

257.1

[M+K]+

704.28696

262.8

[M-H]-

664.31652

258.0

[M+Na-2H]-

686.29847

260.8

[M]+

665.32325

259.8

[M]-

665.32435

259.8

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

Rilzabrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe