CID 24847105

1,3,8-triazaspiro(4.5)decan-4-one, 3-methyl-8-(oct-4-ynyl)-1-phenyl-

Structural Information

Molecular Formula
C22H31N3O
SMILES
CCCC#CCCCN1CCC2(CC1)C(=O)N(CN2C3=CC=CC=C3)C
InChI
InChI=1S/C22H31N3O/c1-3-4-5-6-7-11-16-24-17-14-22(15-18-24)21(26)23(2)19-25(22)20-12-9-8-10-13-20/h8-10,12-13H,3-4,7,11,14-19H2,1-2H3
InChIKey
HNDUMFZZMIJFMB-UHFFFAOYSA-N
Compound name
3-methyl-8-oct-4-ynyl-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

353.2467 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.253976 184.8
[M+Na]+ 376.235918 192.1
[M-H]- 352.239424 185.2
[M+NH4]+ 371.280523 195.8
[M+K]+ 392.209858 182.6
[M+H-H2O]+ 336.243960 167.9
[M+HCOO]- 398.244901 192.8
[M+CH3COO]- 412.260551 217.6
[M+Na-2H]- 374.221366 182.1
[M]+ 353.24615142 175.8
[M]- 353.24724858 175.8
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.