PubChemLite - Chembl1791299 (C17H21N3O4S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=CC=C1SCO[C@H]2C[C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N

InChI

InChI=1S/C17H21N3O4S2/c1-25-13-4-2-3-5-14(13)26-10-23-11-8-16(24-12(11)9-21)20-7-6-15(18)19-17(20)22/h2-7,11-12,16,21H,8-10H2,1H3,(H2,18,19,22)/t11-,12+,16+/m0/s1

InChIKey

BRGDQADXUUAZEB-HWWQOWPSSA-N

Compound name

4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]pyrimidin-2-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]+	396.10463	187.5
[M+Na]+	418.08657	195.6
[M-H]-	394.09007	193.7
[M+NH4]+	413.13117	196.6
[M+K]+	434.06051	189.8
[M+H-H2O]+	378.09461	179.8
[M+HCOO]-	440.09555	196.7
[M+CH3COO]-	454.11120	216.4
[M+Na-2H]-	416.07202	184.9
[M]+	395.09680	191.3
[M]-	395.09790	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.10463

187.5

[M+Na]+

418.08657

195.6

[M-H]-

394.09007

193.7

[M+NH4]+

413.13117

196.6

[M+K]+

434.06051

189.8

[M+H-H2O]+

378.09461

179.8

[M+HCOO]-

440.09555

196.7

[M+CH3COO]-

454.11120

216.4

[M+Na-2H]-

416.07202

184.9

[M]+

395.09680

191.3

[M]-

395.09790

191.3

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

Chembl1791299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe