Teopranitol (C16H22N6O7)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]

InChI

InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3/t9-,10-,12+,13+/m0/s1

InChIKey

XTEGRRHNMFDROI-YRRQLQLVSA-N

Compound name

[(3S,3aR,6S,6aS)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

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]+	411.162276	191.1
[M+Na]+	433.144218	198.4
[M-H]-	409.147724	197.8
[M+NH4]+	428.188823	199.8
[M+K]+	449.118158	193.7
[M+H-H2O]+	393.152260	188.2
[M+HCOO]-	455.153201	208.9
[M+CH3COO]-	469.168851	220.4
[M+Na-2H]-	431.129666	194.1
[M]+	410.15445142	196.5
[M]-	410.15554858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.162276

191.1

[M+Na]+

433.144218

198.4

[M-H]-

409.147724

197.8

[M+NH4]+

428.188823

199.8

[M+K]+

449.118158

193.7

[M+H-H2O]+

393.152260

188.2

[M+HCOO]-

455.153201

208.9

[M+CH3COO]-

469.168851

220.4

[M+Na-2H]-

431.129666

194.1

[M]+

410.15445142

196.5

[M]-

410.15554858

196.5

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

Teopranitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe