CID 135543734

3-benzoyl-5-(3,4,5-trimethoxyphenyl)isoxazolo(4,3-d)pyrimidin-7(6h)-one

Structural Information

Molecular Formula
C21H17N3O6
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC3=C(ON=C3C(=O)N2)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3O6/c1-27-13-9-12(10-14(28-2)18(13)29-3)20-22-15-16(21(26)23-20)24-30-19(15)17(25)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,22,23,26)
InChIKey
VNNGJIVPZDSRKH-UHFFFAOYSA-N
Compound name
3-benzoyl-5-(3,4,5-trimethoxyphenyl)-6H-[1,2]oxazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.11172 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.118996 194.1
[M+Na]+ 430.100938 205.0
[M-H]- 406.104444 202.2
[M+NH4]+ 425.145543 201.2
[M+K]+ 446.074878 201.5
[M+H-H2O]+ 390.108980 183.2
[M+HCOO]- 452.109921 212.8
[M+CH3COO]- 466.125571 204.5
[M+Na-2H]- 428.086386 196.6
[M]+ 407.11117142 202.6
[M]- 407.11226858 202.6
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

No patent data available for this compound.