N2-phenylacetylguanosine (C18H19N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C(=O)N2)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H19N5O6/c24-7-10-13(26)14(27)17(29-10)23-8-19-12-15(23)21-18(22-16(12)28)20-11(25)6-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24,26-27H,6-7H2,(H2,20,21,22,25,28)/t10-,13-,14-,17-/m1/s1

InChIKey

IRSCBAKCFOLZNC-IWCJZZDYSA-N

Compound name

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenylacetamide

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]+	402.140816	189.0
[M+Na]+	424.122758	196.7
[M-H]-	400.126264	192.3
[M+NH4]+	419.167363	194.7
[M+K]+	440.096698	192.3
[M+H-H2O]+	384.130800	180.2
[M+HCOO]-	446.131741	202.3
[M+CH3COO]-	460.147391	196.9
[M+Na-2H]-	422.108206	188.3
[M]+	401.13299142	189.7
[M]-	401.13408858	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.140816

189.0

[M+Na]+

424.122758

196.7

[M-H]-

400.126264

192.3

[M+NH4]+

419.167363

194.7

[M+K]+

440.096698

192.3

[M+H-H2O]+

384.130800

180.2

[M+HCOO]-

446.131741

202.3

[M+CH3COO]-

460.147391

196.9

[M+Na-2H]-

422.108206

188.3

[M]+

401.13299142

189.7

[M]-

401.13408858

189.7

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

N2-phenylacetylguanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe