PubChemLite - 2,4,5,6(1h,3h)-pyrimidinetetrone 5-{[1,3-dimethyl-7-(1-naphthylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]hydrazone} (C22H18N8O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N=NC3=C(NC(=O)NC3=O)O)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C22H18N8O5/c1-28-16-15(19(33)29(2)22(28)35)30(10-12-8-5-7-11-6-3-4-9-13(11)12)20(23-16)27-26-14-17(31)24-21(34)25-18(14)32/h3-9H,10H2,1-2H3,(H3,24,25,31,32,34)

InChIKey

KNPURPLXWXZKSF-UHFFFAOYSA-N

Compound name

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-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]+	475.14728	217.0
[M+Na]+	497.12922	230.6
[M-H]-	473.13272	223.0
[M+NH4]+	492.17382	219.5
[M+K]+	513.10316	221.7
[M+H-H2O]+	457.13726	204.6
[M+HCOO]-	519.13820	234.2
[M+CH3COO]-	533.15385	224.8
[M+Na-2H]-	495.11467	220.7
[M]+	474.13945	222.5
[M]-	474.14055	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14728

217.0

[M+Na]+

497.12922

230.6

[M-H]-

473.13272

223.0

[M+NH4]+

492.17382

219.5

[M+K]+

513.10316

221.7

[M+H-H2O]+

457.13726

204.6

[M+HCOO]-

519.13820

234.2

[M+CH3COO]-

533.15385

224.8

[M+Na-2H]-

495.11467

220.7

[M]+

474.13945

222.5

[M]-

474.14055

222.5

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

2,4,5,6(1h,3h)-pyrimidinetetrone 5-{[1,3-dimethyl-7-(1-naphthylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]hydrazone}

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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