CID 44483261

R41468

Structural Information

Molecular Formula
C22H28FN3O3
SMILES
C1CCC2C(C1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H28FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h5-8,16,18-19H,1-4,9-14H2,(H,24,29)
InChIKey
CUPGQJUAAHWIIG-UHFFFAOYSA-N
Compound name
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2994
References

0
Patents

401.21146 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21874 200.4
[M+Na]+ 424.20068 202.1
[M-H]- 400.20418 201.4
[M+NH4]+ 419.24528 206.0
[M+K]+ 440.17462 195.2
[M+H-H2O]+ 384.20872 187.2
[M+HCOO]- 446.20966 204.5
[M+CH3COO]- 460.22531 222.1
[M+Na-2H]- 422.18613 195.6
[M]+ 401.21091 188.8
[M]- 401.21201 188.8
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

No patent data available for this compound.