PubChemLite - Chembl567801 (C16H23N5O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)SC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

InChI

InChI=1S/C16H23N5O4S/c17-13-10-14(20-16(19-13)26-8-4-2-1-3-5-8)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-24H,1-6H2,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1

InChIKey

PDBXBADUAMLWQV-SDBHATRESA-N

Compound name

(2R,3R,4S,5R)-2-(6-amino-2-cyclohexylsulfanylpurin-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]+	382.15434	185.2
[M+Na]+	404.13628	192.6
[M-H]-	380.13978	188.1
[M+NH4]+	399.18088	193.4
[M+K]+	420.11022	188.0
[M+H-H2O]+	364.14432	178.1
[M+HCOO]-	426.14526	192.1
[M+CH3COO]-	440.16091	192.9
[M+Na-2H]-	402.12173	181.0
[M]+	381.14651	184.1
[M]-	381.14761	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.15434

185.2

[M+Na]+

404.13628

192.6

[M-H]-

380.13978

188.1

[M+NH4]+

399.18088

193.4

[M+K]+

420.11022

188.0

[M+H-H2O]+

364.14432

178.1

[M+HCOO]-

426.14526

192.1

[M+CH3COO]-

440.16091

192.9

[M+Na-2H]-

402.12173

181.0

[M]+

381.14651

184.1

[M]-

381.14761

184.1

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

Chembl567801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe