PubChemLite - 6-(indan-5-ylamino)-3-[[1-(isoxazole-5-carbonyl)-4-piperidyl]methyl]-1h-pyrimidine-2,4-dione (C23H25N5O4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)C=C(C=C2)NC3=CC(=O)N(C(=O)N3)CC4CCN(CC4)C(=O)C5=CC=NO5

InChI

InChI=1S/C23H25N5O4/c29-21-13-20(25-18-5-4-16-2-1-3-17(16)12-18)26-23(31)28(21)14-15-7-10-27(11-8-15)22(30)19-6-9-24-32-19/h4-6,9,12-13,15,25H,1-3,7-8,10-11,14H2,(H,26,31)

InChIKey

WHAYDEOGQFJMEN-UHFFFAOYSA-N

Compound name

6-(2,3-dihydro-1H-inden-5-ylamino)-3-[[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione

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]+	436.19792	200.6
[M+Na]+	458.17986	205.7
[M-H]-	434.18336	208.7
[M+NH4]+	453.22446	205.8
[M+K]+	474.15380	200.3
[M+H-H2O]+	418.18790	189.3
[M+HCOO]-	480.18884	213.4
[M+CH3COO]-	494.20449	207.6
[M+Na-2H]-	456.16531	197.6
[M]+	435.19009	197.4
[M]-	435.19119	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.19792

200.6

[M+Na]+

458.17986

205.7

[M-H]-

434.18336

208.7

[M+NH4]+

453.22446

205.8

[M+K]+

474.15380

200.3

[M+H-H2O]+

418.18790

189.3

[M+HCOO]-

480.18884

213.4

[M+CH3COO]-

494.20449

207.6

[M+Na-2H]-

456.16531

197.6

[M]+

435.19009

197.4

[M]-

435.19119

197.4

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

6-(indan-5-ylamino)-3-[[1-(isoxazole-5-carbonyl)-4-piperidyl]methyl]-1h-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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