CID 135564749

Apabetalone

Structural Information

Molecular Formula
C20H22N2O5
SMILES
CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
InChI
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
InChIKey
NETXMUIMUZJUTB-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

105
References

1731
Patents

370.15286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16014 188.9
[M+Na]+ 393.14208 199.0
[M-H]- 369.14558 192.3
[M+NH4]+ 388.18668 198.8
[M+K]+ 409.11602 194.0
[M+H-H2O]+ 353.15012 179.1
[M+HCOO]- 415.15106 206.0
[M+CH3COO]- 429.16671 216.7
[M+Na-2H]- 391.12753 191.0
[M]+ 370.15231 195.2
[M]- 370.15341 195.2
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.