CID 297081

1,3,8-triazaspiro(4.5)decan-4-one, 1-phenyl-8-(3-(phenylsulfonyl)propyl)-

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H27N3O3S/c26-21-22(25(18-23-21)19-8-3-1-4-9-19)12-15-24(16-13-22)14-7-17-29(27,28)20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2,(H,23,26)
InChIKey
AHDHQOPGQHFFQA-UHFFFAOYSA-N
Compound name
8-[3-(benzenesulfonyl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1773 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 196.4
[M+Na]+ 436.16652 207.3
[M+NH4]+ 431.21112 203.6
[M+K]+ 452.14046 198.7
[M-H]- 412.17002 199.8
[M+Na-2H]- 434.15197 204.5
[M]+ 413.17675 199.3
[M]- 413.17785 199.3
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.