PubChemLite - (6r,7r)-2-hydroxy-2-oxo-6-(6-sulfanylpurin-9-yl)-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (C10H11N4O6PS)

Structural Information

Molecular Formula

SMILES

C1C2C([C@H]([C@@H](O2)N3C=NC4=C3NC=NC4=S)O)OP(=O)(O1)O

InChI

InChI=1S/C10H11N4O6PS/c15-6-7-4(1-18-21(16,17)20-7)19-10(6)14-3-13-5-8(14)11-2-12-9(5)22/h2-4,6-7,10,15H,1H2,(H,16,17)(H,11,12,22)/t4?,6-,7?,10-/m1/s1

InChIKey

JTFLPNUVMQRDAX-NKUCDSKESA-N

Compound name

9-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purine-6-thione

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]+	347.02098	168.0
[M+Na]+	369.00292	178.8
[M-H]-	345.00642	169.7
[M+NH4]+	364.04752	178.6
[M+K]+	384.97686	178.4
[M+H-H2O]+	329.01096	160.7
[M+HCOO]-	391.01190	180.1
[M+CH3COO]-	405.02755	178.2
[M+Na-2H]-	366.98837	166.8
[M]+	346.01315	171.2
[M]-	346.01425	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.02098

168.0

[M+Na]+

369.00292

178.8

[M-H]-

345.00642

169.7

[M+NH4]+

364.04752

178.6

[M+K]+

384.97686

178.4

[M+H-H2O]+

329.01096

160.7

[M+HCOO]-

391.01190

180.1

[M+CH3COO]-

405.02755

178.2

[M+Na-2H]-

366.98837

166.8

[M]+

346.01315

171.2

[M]-

346.01425

171.2

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

(6r,7r)-2-hydroxy-2-oxo-6-(6-sulfanylpurin-9-yl)-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe