PubChemLite - 9h-purin-6-amine, n-[(2-fluoro-4-nitrophenyl)methyl]-9-b-d-ribofuranosyl- (C17H17FN6O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])F)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H17FN6O6/c18-10-3-9(24(28)29)2-1-8(10)4-19-15-12-16(21-6-20-15)23(7-22-12)17-14(27)13(26)11(5-25)30-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

InChIKey

KTONCLBUUZICES-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2-fluoro-4-nitrophenyl)methylamino]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]+	421.12663	188.5
[M+Na]+	443.10857	195.1
[M-H]-	419.11207	192.1
[M+NH4]+	438.15317	193.2
[M+K]+	459.08251	186.7
[M+H-H2O]+	403.11661	182.6
[M+HCOO]-	465.11755	203.6
[M+CH3COO]-	479.13320	215.7
[M+Na-2H]-	441.09402	192.3
[M]+	420.11880	187.2
[M]-	420.11990	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12663

188.5

[M+Na]+

443.10857

195.1

[M-H]-

419.11207

192.1

[M+NH4]+

438.15317

193.2

[M+K]+

459.08251

186.7

[M+H-H2O]+

403.11661

182.6

[M+HCOO]-

465.11755

203.6

[M+CH3COO]-

479.13320

215.7

[M+Na-2H]-

441.09402

192.3

[M]+

420.11880

187.2

[M]-

420.11990

187.2

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

9h-purin-6-amine, n-[(2-fluoro-4-nitrophenyl)methyl]-9-b-d-ribofuranosyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe