PubChemLite - Vecabrutinib (C22H24ClF4N7O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](C(=O)N(C1)[C@H]2CN(CC[C@@H]2C(=O)N)C3=NC=NC(=C3F)N)NC4=CC(=CC(=C4)C(F)(F)F)Cl

InChI

InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)/t14-,15+,16-/m0/s1

InChIKey

QLRRJMOBVVGXEJ-XHSDSOJGSA-N

Compound name

(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[(3R)-3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]piperidine-4-carboxamide

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]+	530.16888	226.4
[M+Na]+	552.15082	232.1
[M-H]-	528.15432	227.2
[M+NH4]+	547.19542	225.7
[M+K]+	568.12476	223.2
[M+H-H2O]+	512.15886	210.6
[M+HCOO]-	574.15980	227.7
[M+CH3COO]-	588.17545	252.7
[M+Na-2H]-	550.13627	221.1
[M]+	529.16105	215.0
[M]-	529.16215	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.16888

226.4

[M+Na]+

552.15082

232.1

[M-H]-

528.15432

227.2

[M+NH4]+

547.19542

225.7

[M+K]+

568.12476

223.2

[M+H-H2O]+

512.15886

210.6

[M+HCOO]-

574.15980

227.7

[M+CH3COO]-

588.17545

252.7

[M+Na-2H]-

550.13627

221.1

[M]+

529.16105

215.0

[M]-

529.16215

215.0

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

Vecabrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe