PubChemLite - Ara-a 5'-benzoate (C17H17N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

InChI

InChI=1S/C17H17N5O5/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(27-16)6-26-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H2,18,19,20)/t10-,12-,13+,16-/m1/s1

InChIKey

CPJNPCJEUXBTDB-YGSHXTJESA-N

Compound name

[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

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	181.9
[M+Na]+	394.11218	190.3
[M-H]-	370.11568	187.1
[M+NH4]+	389.15678	189.9
[M+K]+	410.08612	186.9
[M+H-H2O]+	354.12022	172.6
[M+HCOO]-	416.12116	197.7
[M+CH3COO]-	430.13681	191.2
[M+Na-2H]-	392.09763	182.0
[M]+	371.12241	183.7
[M]-	371.12351	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.13024

181.9

[M+Na]+

394.11218

190.3

[M-H]-

370.11568

187.1

[M+NH4]+

389.15678

189.9

[M+K]+

410.08612

186.9

[M+H-H2O]+

354.12022

172.6

[M+HCOO]-

416.12116

197.7

[M+CH3COO]-

430.13681

191.2

[M+Na-2H]-

392.09763

182.0

[M]+

371.12241

183.7

[M]-

371.12351

183.7

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

Ara-a 5'-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe