PubChemLite - N6-benzoyladenosine (C17H17N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t10-,12-,13-,17-/m1/s1

InChIKey

NZDWTKFDAUOODA-CNEMSGBDSA-N

Compound name

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

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]+	372.13024	181.6
[M+Na]+	394.11218	189.5
[M-H]-	370.11568	185.9
[M+NH4]+	389.15678	189.1
[M+K]+	410.08612	185.6
[M+H-H2O]+	354.12022	172.5
[M+HCOO]-	416.12116	196.5
[M+CH3COO]-	430.13681	190.5
[M+Na-2H]-	392.09763	182.3
[M]+	371.12241	182.6
[M]-	371.12351	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.13024

181.6

[M+Na]+

394.11218

189.5

[M-H]-

370.11568

185.9

[M+NH4]+

389.15678

189.1

[M+K]+

410.08612

185.6

[M+H-H2O]+

354.12022

172.5

[M+HCOO]-

416.12116

196.5

[M+CH3COO]-

430.13681

190.5

[M+Na-2H]-

392.09763

182.3

[M]+

371.12241

182.6

[M]-

371.12351

182.6

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

N6-benzoyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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