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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16524 194.1
[M+Na]+ 401.14718 204.1
[M-H]- 377.15068 201.1
[M+NH4]+ 396.19178 198.9
[M+K]+ 417.12112 196.5
[M+H-H2O]+ 361.15522 183.9
[M+HCOO]- 423.15616 211.8
[M+CH3COO]- 437.17181 219.8
[M+Na-2H]- 399.13263 195.6
[M]+ 378.15741 199.2
[M]- 378.15851 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.