PubChemLite - N-acetyl-6-o-(phenylmethyl)guanosine (C19H21N5O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC2=C(C(=N1)OCC3=CC=CC=C3)N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C19H21N5O6/c1-10(26)21-19-22-16-13(17(23-19)29-8-11-5-3-2-4-6-11)20-9-24(16)18-15(28)14(27)12(7-25)30-18/h2-6,9,12,14-15,18,25,27-28H,7-8H2,1H3,(H,21,22,23,26)/t12-,14-,15-,18-/m1/s1

InChIKey

LAIWOVGMPGLWTI-SCFUHWHPSA-N

Compound name

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

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]+	416.15645	193.1
[M+Na]+	438.13839	200.5
[M-H]-	414.14189	197.5
[M+NH4]+	433.18299	198.9
[M+K]+	454.11233	197.2
[M+H-H2O]+	398.14643	183.8
[M+HCOO]-	460.14737	207.4
[M+CH3COO]-	474.16302	201.2
[M+Na-2H]-	436.12384	192.4
[M]+	415.14862	196.5
[M]-	415.14972	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.15645

193.1

[M+Na]+

438.13839

200.5

[M-H]-

414.14189

197.5

[M+NH4]+

433.18299

198.9

[M+K]+

454.11233

197.2

[M+H-H2O]+

398.14643

183.8

[M+HCOO]-

460.14737

207.4

[M+CH3COO]-

474.16302

201.2

[M+Na-2H]-

436.12384

192.4

[M]+

415.14862

196.5

[M]-

415.14972

196.5

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

N-acetyl-6-o-(phenylmethyl)guanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe