PubChemLite - 5,6-dihydroxy-2-[3-(3-phenylpropoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid (C19H17N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17N3O6S/c23-14-13(18(25)26)21-16(22-17(14)24)15-12(8-10-29-15)20-19(27)28-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10,23H,4,7,9H2,(H,20,27)(H,25,26)(H,21,22,24)

InChIKey

PEGFCXVGSIRPIY-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[3-(3-phenylpropoxycarbonylamino)thiophen-2-yl]-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]+	416.09108	192.8
[M+Na]+	438.07302	198.8
[M-H]-	414.07652	196.9
[M+NH4]+	433.11762	199.9
[M+K]+	454.04696	193.3
[M+H-H2O]+	398.08106	184.1
[M+HCOO]-	460.08200	206.3
[M+CH3COO]-	474.09765	216.0
[M+Na-2H]-	436.05847	191.2
[M]+	415.08325	195.5
[M]-	415.08435	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.09108

192.8

[M+Na]+

438.07302

198.8

[M-H]-

414.07652

196.9

[M+NH4]+

433.11762

199.9

[M+K]+

454.04696

193.3

[M+H-H2O]+

398.08106

184.1

[M+HCOO]-

460.08200

206.3

[M+CH3COO]-

474.09765

216.0

[M+Na-2H]-

436.05847

191.2

[M]+

415.08325

195.5

[M]-

415.08435

195.5

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-(3-phenylpropoxycarbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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