PubChemLite - Chembl430946 (C17H17BrN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Br

InChI

InChI=1S/C17H17BrN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1

InChIKey

MGCMVGTZTCDFSS-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(4-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	453.02266	185.2
[M+Na]+	475.00460	198.5
[M-H]-	451.00810	192.3
[M+NH4]+	470.04920	195.9
[M+K]+	490.97854	186.7
[M+H-H2O]+	435.01264	185.4
[M+HCOO]-	497.01358	194.4
[M+CH3COO]-	511.02923	196.5
[M+Na-2H]-	472.99005	185.1
[M]+	452.01483	208.1
[M]-	452.01593	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.02266

185.2

[M+Na]+

475.00460

198.5

[M-H]-

451.00810

192.3

[M+NH4]+

470.04920

195.9

[M+K]+

490.97854

186.7

[M+H-H2O]+

435.01264

185.4

[M+HCOO]-

497.01358

194.4

[M+CH3COO]-

511.02923

196.5

[M+Na-2H]-

472.99005

185.1

[M]+

452.01483

208.1

[M]-

452.01593

208.1

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

Chembl430946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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