PubChemLite - Tebapivat (C18H16N8OS)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=NN(C2=O)CC3=NC(=CC=C3)N)C4=C1N=C(S4)CC5=CC=NN5

InChI

InChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24)

InChIKey

DIUOELXIXSCFCR-UHFFFAOYSA-N

Compound name

10-[(6-aminopyridin-2-yl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

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]+	393.12408	187.6
[M+Na]+	415.10602	203.1
[M+NH4]+	410.15062	193.2
[M+K]+	431.07996	200.5
[M-H]-	391.10952	190.7
[M+Na-2H]-	413.09147	194.2
[M]+	392.11625	191.1
[M]-	392.11735	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.12408

187.6

[M+Na]+

415.10602

203.1

[M+NH4]+

410.15062

193.2

[M+K]+

431.07996

200.5

[M-H]-

391.10952

190.7

[M+Na-2H]-

413.09147

194.2

[M]+

392.11625

191.1

[M]-

392.11735

191.1

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

Tebapivat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe