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]+ 354.25398 184.8
[M+Na]+ 376.23592 192.1
[M-H]- 352.23942 185.2
[M+NH4]+ 371.28052 195.8
[M+K]+ 392.20986 182.6
[M+H-H2O]+ 336.24396 167.9
[M+HCOO]- 398.24490 192.8
[M+CH3COO]- 412.26055 217.6
[M+Na-2H]- 374.22137 182.1
[M]+ 353.24615 175.8
[M]- 353.24725 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.