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

1822
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

literature stripe

Patent stripe

patents stripe