PubChemLite - 2',3' cyclic imp (C10H11N4O7P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O

InChI

InChI=1S/C10H11N4O7P/c15-1-4-6-7(21-22(17,18)20-6)10(19-4)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

InChIKey

SBJVDTBACUMFFD-KQYNXXCUSA-N

Compound name

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1H-purin-6-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]+	331.04381	165.3
[M+Na]+	353.02575	175.6
[M-H]-	329.02925	167.6
[M+NH4]+	348.07035	177.2
[M+K]+	368.99969	176.3
[M+H-H2O]+	313.03379	158.0
[M+HCOO]-	375.03473	183.2
[M+CH3COO]-	389.05038	176.2
[M+Na-2H]-	351.01120	164.3
[M]+	330.03598	169.6
[M]-	330.03708	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.04381

165.3

[M+Na]+

353.02575

175.6

[M-H]-

329.02925

167.6

[M+NH4]+

348.07035

177.2

[M+K]+

368.99969

176.3

[M+H-H2O]+

313.03379

158.0

[M+HCOO]-

375.03473

183.2

[M+CH3COO]-

389.05038

176.2

[M+Na-2H]-

351.01120

164.3

[M]+

330.03598

169.6

[M]-

330.03708

169.6

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

2',3' cyclic imp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe