PubChemLite - Chembl229100 (C25H21N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C25H21N3O6/c1-2-19-22(23(29)21-9-5-7-17-6-3-4-8-20(17)21)27(25(31)26-24(19)30)15-34-14-16-10-12-18(13-11-16)28(32)33/h3-13H,2,14-15H2,1H3,(H,26,30,31)

InChIKey

QUYQAODGOPXGOG-UHFFFAOYSA-N

Compound name

5-ethyl-6-(naphthalene-1-carbonyl)-1-[(4-nitrophenyl)methoxymethyl]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]+	460.15032	209.1
[M+Na]+	482.13226	214.8
[M-H]-	458.13576	215.9
[M+NH4]+	477.17686	213.1
[M+K]+	498.10620	204.6
[M+H-H2O]+	442.14030	200.8
[M+HCOO]-	504.14124	226.7
[M+CH3COO]-	518.15689	227.2
[M+Na-2H]-	480.11771	213.3
[M]+	459.14249	210.1
[M]-	459.14359	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15032

209.1

[M+Na]+

482.13226

214.8

[M-H]-

458.13576

215.9

[M+NH4]+

477.17686

213.1

[M+K]+

498.10620

204.6

[M+H-H2O]+

442.14030

200.8

[M+HCOO]-

504.14124

226.7

[M+CH3COO]-

518.15689

227.2

[M+Na-2H]-

480.11771

213.3

[M]+

459.14249

210.1

[M]-

459.14359

210.1

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

Chembl229100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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