CID 443409

Ethylketocyclazocine

Structural Information

Molecular Formula
C19H25NO2
SMILES
CC[C@@]12CCN([C@@H](C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4
InChI
InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12?,17-,19+/m0/s1
InChIKey
SEJUQQOPVAUETF-SCTOPSOGSA-N
Compound name
(1R,9S)-10-(cyclopropylmethyl)-1-ethyl-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

559
References

0
Patents

299.18854 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 176.5
[M+Na]+ 322.17776 185.5
[M-H]- 298.18126 180.7
[M+NH4]+ 317.22236 189.9
[M+K]+ 338.15170 179.7
[M+H-H2O]+ 282.18580 169.1
[M+HCOO]- 344.18674 188.5
[M+CH3COO]- 358.20239 185.9
[M+Na-2H]- 320.16321 179.4
[M]+ 299.18799 177.7
[M]- 299.18909 177.7
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.