PubChemLite - 1-benzyloxyadenosine (C17H21N5O5)

Structural Information

Molecular Formula

SMILES

C1NC2=C(C(=N)N1OCC3=CC=CC=C3)N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H21N5O5/c18-15-12-16(20-9-22(15)26-7-10-4-2-1-3-5-10)21(8-19-12)17-14(25)13(24)11(6-23)27-17/h1-5,8,11,13-14,17-18,20,23-25H,6-7,9H2/t11-,13-,14-,17-/m1/s1

InChIKey

QMZLIIDLMXSSQY-LSCFUAHRSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-phenylmethoxy-2,3-dihydropurin-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]+	376.16155	185.5
[M+Na]+	398.14349	191.2
[M-H]-	374.14699	187.4
[M+NH4]+	393.18809	192.2
[M+K]+	414.11743	186.6
[M+H-H2O]+	358.15153	176.7
[M+HCOO]-	420.15247	195.6
[M+CH3COO]-	434.16812	192.5
[M+Na-2H]-	396.12894	183.3
[M]+	375.15372	181.8
[M]-	375.15482	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.16155

185.5

[M+Na]+

398.14349

191.2

[M-H]-

374.14699

187.4

[M+NH4]+

393.18809

192.2

[M+K]+

414.11743

186.6

[M+H-H2O]+

358.15153

176.7

[M+HCOO]-

420.15247

195.6

[M+CH3COO]-

434.16812

192.5

[M+Na-2H]-

396.12894

183.3

[M]+

375.15372

181.8

[M]-

375.15482

181.8

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

1-benzyloxyadenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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