CID 13497176

1,3,8-triazaspiro(4.5)decan-4-one, 8-(3-(p-fluorobenzoyl)propyl)-3-ethyl-1-phenyl-, hydrochloride

Structural Information

Molecular Formula
C25H30FN3O2
SMILES
CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
InChIKey
PQBVNXQHADVWCG-UHFFFAOYSA-N
Compound name
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

423.2322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.23948 206.3
[M+Na]+ 446.22142 210.7
[M-H]- 422.22492 211.4
[M+NH4]+ 441.26602 215.3
[M+K]+ 462.19536 203.7
[M+H-H2O]+ 406.22946 192.9
[M+HCOO]- 468.23040 217.6
[M+CH3COO]- 482.24605 212.6
[M+Na-2H]- 444.20687 202.0
[M]+ 423.23165 201.2
[M]- 423.23275 201.2
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