PubChemLite - Adenosine, 1-(4-nitrobenzyloxy)-, perchloric acid salt (C17H18N6O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CON2C=NC3=C(C2=N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H18N6O7/c18-15-12-16(21(7-19-12)17-14(26)13(25)11(5-24)30-17)20-8-22(15)29-6-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17-18,24-26H,5-6H2/t11-,13-,14-,17-/m1/s1

InChIKey

JZQHFLNSTWTDHO-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-nitrophenyl)methoxy]purin-9-yl]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]+	419.13098	188.7
[M+Na]+	441.11292	195.0
[M-H]-	417.11642	193.6
[M+NH4]+	436.15752	193.2
[M+K]+	457.08686	187.3
[M+H-H2O]+	401.12096	183.6
[M+HCOO]-	463.12190	205.0
[M+CH3COO]-	477.13755	214.9
[M+Na-2H]-	439.09837	193.2
[M]+	418.12315	188.8
[M]-	418.12425	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13098

188.7

[M+Na]+

441.11292

195.0

[M-H]-

417.11642

193.6

[M+NH4]+

436.15752

193.2

[M+K]+

457.08686

187.3

[M+H-H2O]+

401.12096

183.6

[M+HCOO]-

463.12190

205.0

[M+CH3COO]-

477.13755

214.9

[M+Na-2H]-

439.09837

193.2

[M]+

418.12315

188.8

[M]-

418.12425

188.8

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

Adenosine, 1-(4-nitrobenzyloxy)-, perchloric acid salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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