PubChemLite - 476481-74-0 (C20H20N8O8)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N=NC3=C(NC(=O)NC3=O)O)CC(COC4=CC=C(C=C4)OC)O

InChI

InChI=1S/C20H20N8O8/c1-27-14-13(17(32)24-20(27)34)28(7-9(29)8-36-11-5-3-10(35-2)4-6-11)18(21-14)26-25-12-15(30)22-19(33)23-16(12)31/h3-6,9,29H,7-8H2,1-2H3,(H,24,32,34)(H3,22,23,30,31,33)

InChIKey

GVAIIXIEGIFPRK-UHFFFAOYSA-N

Compound name

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

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]+	501.14768	212.9
[M+Na]+	523.12962	222.8
[M-H]-	499.13312	215.7
[M+NH4]+	518.17422	211.7
[M+K]+	539.10356	217.0
[M+H-H2O]+	483.13766	201.5
[M+HCOO]-	545.13860	228.1
[M+CH3COO]-	559.15425	241.4
[M+Na-2H]-	521.11507	215.2
[M]+	500.13985	218.7
[M]-	500.14095	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.14768

212.9

[M+Na]+

523.12962

222.8

[M-H]-

499.13312

215.7

[M+NH4]+

518.17422

211.7

[M+K]+

539.10356

217.0

[M+H-H2O]+

483.13766

201.5

[M+HCOO]-

545.13860

228.1

[M+CH3COO]-

559.15425

241.4

[M+Na-2H]-

521.11507

215.2

[M]+

500.13985

218.7

[M]-

500.14095

218.7

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

476481-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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