CID 26742754

(4as,9ar)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

Structural Information

Molecular Formula
C17H30N2O2
SMILES
CC(C)N1CC[C@H]2CN(CC[C@H]2CC1=O)C(=O)C(C)(C)C
InChI
InChI=1S/C17H30N2O2/c1-12(2)19-9-7-14-11-18(16(21)17(3,4)5)8-6-13(14)10-15(19)20/h12-14H,6-11H2,1-5H3/t13-,14-/m0/s1
InChIKey
MVCYAZXYXASMCC-KBPBESRZSA-N
Compound name
(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.23074 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.238016 167.2
[M+Na]+ 317.219958 169.7
[M-H]- 293.223464 168.9
[M+NH4]+ 312.264563 180.4
[M+K]+ 333.193898 171.7
[M+H-H2O]+ 277.228000 160.2
[M+HCOO]- 339.228941 176.4
[M+CH3COO]- 353.244591 207.0
[M+Na-2H]- 315.205406 166.4
[M]+ 294.23019142 160.7
[M]- 294.23128858 160.7
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.