Isotorabine (C14H16N4O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C3=NC(=NC=C3SC2=O)N)CO

InChI

InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)/t7-,9-,10-,12-/m1/s1

InChIKey

ZWELIJXAKMASLK-UGKPPGOTSA-N

Compound name

[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

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]+	385.081246	183.5
[M+Na]+	407.063188	193.2
[M-H]-	383.066694	188.3
[M+NH4]+	402.107793	194.3
[M+K]+	423.037128	192.0
[M+H-H2O]+	367.071230	177.5
[M+HCOO]-	429.072171	196.9
[M+CH3COO]-	443.087821	215.4
[M+Na-2H]-	405.048636	180.6
[M]+	384.07342142	191.7
[M]-	384.07451858	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.081246

183.5

[M+Na]+

407.063188

193.2

[M-H]-

383.066694

188.3

[M+NH4]+

402.107793

194.3

[M+K]+

423.037128

192.0

[M+H-H2O]+

367.071230

177.5

[M+HCOO]-

429.072171

196.9

[M+CH3COO]-

443.087821

215.4

[M+Na-2H]-

405.048636

180.6

[M]+

384.07342142

191.7

[M]-

384.07451858

191.7

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

Isotorabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe