PubChemLite - 2-[3-[(4-benzylpiperidine-1-carbonyl)amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C22H22N4O5S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C22H22N4O5S/c27-17-16(21(29)30)24-19(25-20(17)28)18-15(8-11-32-18)23-22(31)26-9-6-14(7-10-26)12-13-4-2-1-3-5-13/h1-5,8,11,14,27H,6-7,9-10,12H2,(H,23,31)(H,29,30)(H,24,25,28)

InChIKey

BLKKWMCJDUETTK-UHFFFAOYSA-N

Compound name

2-[3-[(4-benzylpiperidine-1-carbonyl)amino]thiophen-2-yl]-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]+	455.13838	203.0
[M+Na]+	477.12032	207.2
[M-H]-	453.12382	208.2
[M+NH4]+	472.16492	206.8
[M+K]+	493.09426	200.6
[M+H-H2O]+	437.12836	193.4
[M+HCOO]-	499.12930	211.2
[M+CH3COO]-	513.14495	208.8
[M+Na-2H]-	475.10577	199.2
[M]+	454.13055	199.9
[M]-	454.13165	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.13838

203.0

[M+Na]+

477.12032

207.2

[M-H]-

453.12382

208.2

[M+NH4]+

472.16492

206.8

[M+K]+

493.09426

200.6

[M+H-H2O]+

437.12836

193.4

[M+HCOO]-

499.12930

211.2

[M+CH3COO]-

513.14495

208.8

[M+Na-2H]-

475.10577

199.2

[M]+

454.13055

199.9

[M]-

454.13165

199.9

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

2-[3-[(4-benzylpiperidine-1-carbonyl)amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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