PubChemLite - Ly2886721 (C18H16F2N4O2S)

Structural Information

Molecular Formula

SMILES

C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N

InChI

InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

InChIKey

NIDRNVHMMDAAIK-YPMLDQLKSA-N

Compound name

N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-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]+	391.10348	184.8
[M+Na]+	413.08542	192.9
[M-H]-	389.08892	190.5
[M+NH4]+	408.13002	196.5
[M+K]+	429.05936	187.7
[M+H-H2O]+	373.09346	174.4
[M+HCOO]-	435.09440	196.2
[M+CH3COO]-	449.11005	193.7
[M+Na-2H]-	411.07087	185.8
[M]+	390.09565	181.7
[M]-	390.09675	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.10348

184.8

[M+Na]+

413.08542

192.9

[M-H]-

389.08892

190.5

[M+NH4]+

408.13002

196.5

[M+K]+

429.05936

187.7

[M+H-H2O]+

373.09346

174.4

[M+HCOO]-

435.09440

196.2

[M+CH3COO]-

449.11005

193.7

[M+Na-2H]-

411.07087

185.8

[M]+

390.09565

181.7

[M]-

390.09675

181.7

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

Ly2886721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe