PubChemLite - 5,6-dihydroxy-2-(3-{2-[(2-methylpropyl)amino]-2-phenylacetylamino}(2-thienyl))pyrimidine-4-carboxylic acid (C21H22N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CNC(C1=CC=CC=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C21H22N4O5S/c1-11(2)10-22-14(12-6-4-3-5-7-12)19(27)23-13-8-9-31-17(13)18-24-15(21(29)30)16(26)20(28)25-18/h3-9,11,14,22,26H,10H2,1-2H3,(H,23,27)(H,29,30)(H,24,25,28)

InChIKey

NHVLDMNJDSMMCE-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-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]+	443.13838	200.7
[M+Na]+	465.12032	204.3
[M-H]-	441.12382	204.5
[M+NH4]+	460.16492	206.1
[M+K]+	481.09426	199.2
[M+H-H2O]+	425.12836	191.8
[M+HCOO]-	487.12930	212.2
[M+CH3COO]-	501.14495	227.6
[M+Na-2H]-	463.10577	197.1
[M]+	442.13055	201.1
[M]-	442.13165	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.13838

200.7

[M+Na]+

465.12032

204.3

[M-H]-

441.12382

204.5

[M+NH4]+

460.16492

206.1

[M+K]+

481.09426

199.2

[M+H-H2O]+

425.12836

191.8

[M+HCOO]-

487.12930

212.2

[M+CH3COO]-

501.14495

227.6

[M+Na-2H]-

463.10577

197.1

[M]+

442.13055

201.1

[M]-

442.13165

201.1

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

5,6-dihydroxy-2-(3-{2-[(2-methylpropyl)amino]-2-phenylacetylamino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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