PubChemLite - Remibrutinib (C27H27F2N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1NC(=O)C2=C(C=C(C=C2)C3CC3)F)F)C4=C(C(=NC=N4)N)OCCN(C)C(=O)C=C

InChI

InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)

InChIKey

CUABMPOJOBCXJI-UHFFFAOYSA-N

Compound name

N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

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]+	508.21548	219.9
[M+Na]+	530.19742	227.2
[M-H]-	506.20092	228.6
[M+NH4]+	525.24202	218.9
[M+K]+	546.17136	219.5
[M+H-H2O]+	490.20546	206.9
[M+HCOO]-	552.20640	239.0
[M+CH3COO]-	566.22205	256.5
[M+Na-2H]-	528.18287	216.2
[M]+	507.20765	222.6
[M]-	507.20875	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.21548

219.9

[M+Na]+

530.19742

227.2

[M-H]-

506.20092

228.6

[M+NH4]+

525.24202

218.9

[M+K]+

546.17136

219.5

[M+H-H2O]+

490.20546

206.9

[M+HCOO]-

552.20640

239.0

[M+CH3COO]-

566.22205

256.5

[M+Na-2H]-

528.18287

216.2

[M]+

507.20765

222.6

[M]-

507.20875

222.6

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

Remibrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe