PubChemLite - 2-[3-[(1-benzyl-4-piperidyl)carbamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C24H25N5O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)CC4=CC=CC=C4

InChI

InChI=1S/C24H25N5O5/c30-20-19(23(32)33)27-21(28-22(20)31)16-7-4-8-18(13-16)26-24(34)25-17-9-11-29(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,30H,9-12,14H2,(H,32,33)(H2,25,26,34)(H,27,28,31)

InChIKey

LCBKMODVSUILHO-UHFFFAOYSA-N

Compound name

2-[3-[(1-benzylpiperidin-4-yl)carbamoylamino]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]+	464.19286	207.5
[M+Na]+	486.17480	209.7
[M-H]-	462.17830	211.9
[M+NH4]+	481.21940	207.6
[M+K]+	502.14874	203.5
[M+H-H2O]+	446.18284	194.9
[M+HCOO]-	508.18378	219.5
[M+CH3COO]-	522.19943	233.0
[M+Na-2H]-	484.16025	207.7
[M]+	463.18503	200.9
[M]-	463.18613	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19286

207.5

[M+Na]+

486.17480

209.7

[M-H]-

462.17830

211.9

[M+NH4]+

481.21940

207.6

[M+K]+

502.14874

203.5

[M+H-H2O]+

446.18284

194.9

[M+HCOO]-

508.18378

219.5

[M+CH3COO]-

522.19943

233.0

[M+Na-2H]-

484.16025

207.7

[M]+

463.18503

200.9

[M]-

463.18613

200.9

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

2-[3-[(1-benzyl-4-piperidyl)carbamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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