PubChemLite - 1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-[(e)-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]pyrimidine-2,4-dione (C20H20N4O6)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C/C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=CC=C4

InChI

InChI=1S/C20H20N4O6/c1-11-14(19(28)24(22-11)13-5-3-2-4-6-13)7-12-9-23(20(29)21-18(12)27)17-8-15(26)16(10-25)30-17/h2-7,9,15-17,25-26H,8,10H2,1H3,(H,21,27,29)/b14-7+/t15-,16+,17+/m0/s1

InChIKey

RWGYMSRJTBTYHA-NYAVLDLDSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-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]+	413.14556	196.2
[M+Na]+	435.12750	205.1
[M-H]-	411.13100	202.7
[M+NH4]+	430.17210	201.4
[M+K]+	451.10144	199.3
[M+H-H2O]+	395.13554	186.8
[M+HCOO]-	457.13648	209.2
[M+CH3COO]-	471.15213	204.5
[M+Na-2H]-	433.11295	190.6
[M]+	412.13773	195.7
[M]-	412.13883	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.14556

196.2

[M+Na]+

435.12750

205.1

[M-H]-

411.13100

202.7

[M+NH4]+

430.17210

201.4

[M+K]+

451.10144

199.3

[M+H-H2O]+

395.13554

186.8

[M+HCOO]-

457.13648

209.2

[M+CH3COO]-

471.15213

204.5

[M+Na-2H]-

433.11295

190.6

[M]+

412.13773

195.7

[M]-

412.13883

195.7

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

1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-[(e)-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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