PubChemLite - Elenbecestat (C19H18F3N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N

InChI

InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1

InChIKey

AACUJFVOHGRMTR-DPXNYUHVSA-N

Compound name

N-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-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]+	438.12062	196.1
[M+Na]+	460.10256	204.2
[M-H]-	436.10606	199.4
[M+NH4]+	455.14716	204.6
[M+K]+	476.07650	198.7
[M+H-H2O]+	420.11060	184.4
[M+HCOO]-	482.11154	203.8
[M+CH3COO]-	496.12719	203.4
[M+Na-2H]-	458.08801	194.5
[M]+	437.11279	192.8
[M]-	437.11389	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.12062

196.1

[M+Na]+

460.10256

204.2

[M-H]-

436.10606

199.4

[M+NH4]+

455.14716

204.6

[M+K]+

476.07650

198.7

[M+H-H2O]+

420.11060

184.4

[M+HCOO]-

482.11154

203.8

[M+CH3COO]-

496.12719

203.4

[M+Na-2H]-

458.08801

194.5

[M]+

437.11279

192.8

[M]-

437.11389

192.8

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

Elenbecestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe