PubChemLite - Milrebrutinib (C33H31FN6O3)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C3C(=C2)C=CN(C3=O)C4=CC=CC(=C4CO)C5=C6C=C(NC6=NC(=N5)N)C7=CCN(CC7)C8COC8)F

InChI

InChI=1S/C33H31FN6O3/c34-26-13-21(18-4-5-18)12-20-8-11-40(32(42)29(20)26)28-3-1-2-23(25(28)15-41)30-24-14-27(36-31(24)38-33(35)37-30)19-6-9-39(10-7-19)22-16-43-17-22/h1-3,6,8,11-14,18,22,41H,4-5,7,9-10,15-17H2,(H3,35,36,37,38)

InChIKey

LJODJUIHONTDMR-UHFFFAOYSA-N

Compound name

2-[3-[2-amino-6-[1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-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]+	579.25142	242.0
[M+Na]+	601.23336	250.0
[M-H]-	577.23686	251.1
[M+NH4]+	596.27796	229.6
[M+K]+	617.20730	242.7
[M+H-H2O]+	561.24140	223.0
[M+HCOO]-	623.24234	248.6
[M+CH3COO]-	637.25799	244.5
[M+Na-2H]-	599.21881	236.4
[M]+	578.24359	248.6
[M]-	578.24469	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.25142

242.0

[M+Na]+

601.23336

250.0

[M-H]-

577.23686

251.1

[M+NH4]+

596.27796

229.6

[M+K]+

617.20730

242.7

[M+H-H2O]+

561.24140

223.0

[M+HCOO]-

623.24234

248.6

[M+CH3COO]-

637.25799

244.5

[M+Na-2H]-

599.21881

236.4

[M]+

578.24359

248.6

[M]-

578.24469

248.6

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

Milrebrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe