PubChemLite - 2-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C22H21N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)OC

InChI

InChI=1S/C22H21N3O7/c1-31-15-8-6-12(10-16(15)32-2)7-9-17(26)23-14-5-3-4-13(11-14)20-24-18(22(29)30)19(27)21(28)25-20/h3-6,8,10-11,27H,7,9H2,1-2H3,(H,23,26)(H,29,30)(H,24,25,28)

InChIKey

QXZHSMJVJWECKP-UHFFFAOYSA-N

Compound name

2-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

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]+	440.14522	201.4
[M+Na]+	462.12716	207.5
[M-H]-	438.13066	205.4
[M+NH4]+	457.17176	205.0
[M+K]+	478.10110	203.3
[M+H-H2O]+	422.13520	190.3
[M+HCOO]-	484.13614	217.6
[M+CH3COO]-	498.15179	227.7
[M+Na-2H]-	460.11261	201.0
[M]+	439.13739	204.1
[M]-	439.13849	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14522

201.4

[M+Na]+

462.12716

207.5

[M-H]-

438.13066

205.4

[M+NH4]+

457.17176

205.0

[M+K]+

478.10110

203.3

[M+H-H2O]+

422.13520

190.3

[M+HCOO]-

484.13614

217.6

[M+CH3COO]-

498.15179

227.7

[M+Na-2H]-

460.11261

201.0

[M]+

439.13739

204.1

[M]-

439.13849

204.1

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

2-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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