CID 3041422

1,3,8-triazaspiro(4.5)decan-4-one, 8-(3-(2-(p-fluorophenyl)-1,3-dioxolan-2-yl)propyl)-3-methyl-1-phenyl-, hydrochloride

Structural Information

Molecular Formula
C26H32FN3O3
SMILES
CN1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)C4=CC=C(C=C4)F)C5=CC=CC=C5
InChI
InChI=1S/C26H32FN3O3/c1-28-20-30(23-6-3-2-4-7-23)25(24(28)31)13-16-29(17-14-25)15-5-12-26(32-18-19-33-26)21-8-10-22(27)11-9-21/h2-4,6-11H,5,12-20H2,1H3
InChIKey
OBPNSNIABXRLAB-UHFFFAOYSA-N
Compound name
8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.24277 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.25005 209.5
[M+Na]+ 476.23199 214.2
[M-H]- 452.23549 219.2
[M+NH4]+ 471.27659 218.1
[M+K]+ 492.20593 210.3
[M+H-H2O]+ 436.24003 196.8
[M+HCOO]- 498.24097 219.0
[M+CH3COO]- 512.25662 216.2
[M+Na-2H]- 474.21744 204.5
[M]+ 453.24222 204.7
[M]- 453.24332 204.7
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.