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]+ 408.11900 194.1
[M+Na]+ 430.10094 205.0
[M-H]- 406.10444 202.2
[M+NH4]+ 425.14554 201.2
[M+K]+ 446.07488 201.5
[M+H-H2O]+ 390.10898 183.2
[M+HCOO]- 452.10992 212.8
[M+CH3COO]- 466.12557 204.5
[M+Na-2H]- 428.08639 196.6
[M]+ 407.11117 202.6
[M]- 407.11227 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.