CID 460916

Chembl97347

Structural Information

Molecular Formula
C19H26N2O4
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=O)N2COCCO)C(C)C)C
InChI
InChI=1S/C19H26N2O4/c1-12(2)17-16(10-15-8-13(3)7-14(4)9-15)21(11-25-6-5-22)19(24)20-18(17)23/h7-9,12,22H,5-6,10-11H2,1-4H3,(H,20,23,24)
InChIKey
DZZBAINGKYKBHW-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-1-(2-hydroxyethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

439
Patents

346.18927 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19655 182.9
[M+Na]+ 369.17849 191.7
[M-H]- 345.18199 185.0
[M+NH4]+ 364.22309 192.9
[M+K]+ 385.15243 186.5
[M+H-H2O]+ 329.18653 174.0
[M+HCOO]- 391.18747 199.9
[M+CH3COO]- 405.20312 212.6
[M+Na-2H]- 367.16394 182.0
[M]+ 346.18872 187.1
[M]- 346.18982 187.1
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

patents stripe