PubChemLite - 2-(5-(2,2-bis(ethoxycarbonyl)vinylamino)-2-methoxyphenyl)-8-azapurin-6-one (C19H20N6O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=CNC1=CC(=C(C=C1)OC)C2=NC3=NNN=C3C(=O)N2)C(=O)OCC

InChI

InChI=1S/C19H20N6O6/c1-4-30-18(27)12(19(28)31-5-2)9-20-10-6-7-13(29-3)11(8-10)15-21-16-14(17(26)22-15)23-25-24-16/h6-9,20H,4-5H2,1-3H3,(H2,21,22,23,24,25,26)

InChIKey

RFUSGEGBEZJORG-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-methoxy-3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)anilino]methylidene]propanedioate

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]+	429.15172	197.1
[M+Na]+	451.13366	204.3
[M-H]-	427.13716	197.0
[M+NH4]+	446.17826	200.9
[M+K]+	467.10760	199.6
[M+H-H2O]+	411.14170	186.5
[M+HCOO]-	473.14264	211.8
[M+CH3COO]-	487.15829	224.2
[M+Na-2H]-	449.11911	198.5
[M]+	428.14389	202.0
[M]-	428.14499	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15172

197.1

[M+Na]+

451.13366

204.3

[M-H]-

427.13716

197.0

[M+NH4]+

446.17826

200.9

[M+K]+

467.10760

199.6

[M+H-H2O]+

411.14170

186.5

[M+HCOO]-

473.14264

211.8

[M+CH3COO]-

487.15829

224.2

[M+Na-2H]-

449.11911

198.5

[M]+

428.14389

202.0

[M]-

428.14499

202.0

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

2-(5-(2,2-bis(ethoxycarbonyl)vinylamino)-2-methoxyphenyl)-8-azapurin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe