CID 15957818

Schembl6087446

Structural Information

Molecular Formula
C24H23N3O4
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=NC4=CC=CC=C4O3)C(C)C)C
InChI
InChI=1S/C24H23N3O4/c1-13(2)20-21(22(28)16-10-14(3)9-15(4)11-16)27(24(30)26-23(20)29)12-19-25-17-7-5-6-8-18(17)31-19/h5-11,13H,12H2,1-4H3,(H,26,29,30)
InChIKey
MHXXYCQTXNVNNE-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

417.16885 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17613 202.3
[M+Na]+ 440.15807 213.4
[M-H]- 416.16157 210.3
[M+NH4]+ 435.20267 209.5
[M+K]+ 456.13201 207.6
[M+H-H2O]+ 400.16611 191.8
[M+HCOO]- 462.16705 218.9
[M+CH3COO]- 476.18270 212.0
[M+Na-2H]- 438.14352 201.0
[M]+ 417.16830 208.4
[M]- 417.16940 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe