CID 16077333

Chembl374588

Structural Information

Molecular Formula

C₂₂H₂₂N₂O₄

SMILES

CCC1=C(N(C(=O)NC1=O)COCC2CC2)C(=O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C22H22N2O4/c1-2-16-19(20(25)18-9-5-7-15-6-3-4-8-17(15)18)24(22(27)23-21(16)26)13-28-12-14-10-11-14/h3-9,14H,2,10-13H2,1H3,(H,23,26,27)

InChIKey

PALKBVGZOSRKKD-UHFFFAOYSA-N

Compound name

1-(cyclopropylmethoxymethyl)-5-ethyl-6-(naphthalene-1-carbonyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 378.15796 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	379.165236	194.1
[M+Na]+	401.147178	204.1
[M-H]-	377.150684	201.1
[M+NH4]+	396.191783	198.9
[M+K]+	417.121118	196.5
[M+H-H2O]+	361.155220	183.9
[M+HCOO]-	423.156161	211.8
[M+CH3COO]-	437.171811	219.8
[M+Na-2H]-	399.132626	195.6
[M]+	378.15741142	199.2
[M]-	378.15850858	199.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.