PubChemLite - Verubecestat (C17H17F2N5O3S)

Structural Information

Molecular Formula

SMILES

C[C@]1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F

InChI

InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1

InChIKey

YHYKUSGACIYRML-KRWDZBQOSA-N

Compound name

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-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]+	410.10930	188.5
[M+Na]+	432.09124	198.9
[M-H]-	408.09474	192.1
[M+NH4]+	427.13584	198.7
[M+K]+	448.06518	192.7
[M+H-H2O]+	392.09928	177.6
[M+HCOO]-	454.10022	200.6
[M+CH3COO]-	468.11587	225.2
[M+Na-2H]-	430.07669	190.4
[M]+	409.10147	187.5
[M]-	409.10257	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.10930

188.5

[M+Na]+

432.09124

198.9

[M-H]-

408.09474

192.1

[M+NH4]+

427.13584

198.7

[M+K]+

448.06518

192.7

[M+H-H2O]+

392.09928

177.6

[M+HCOO]-

454.10022

200.6

[M+CH3COO]-

468.11587

225.2

[M+Na-2H]-

430.07669

190.4

[M]+

409.10147

187.5

[M]-

409.10257

187.5

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

Verubecestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe