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
3
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]+ 300.195816 176.5
[M+Na]+ 322.177758 185.5
[M-H]- 298.181264 180.7
[M+NH4]+ 317.222363 189.9
[M+K]+ 338.151698 179.7
[M+H-H2O]+ 282.185800 169.1
[M+HCOO]- 344.186741 188.5
[M+CH3COO]- 358.202391 185.9
[M+Na-2H]- 320.163206 179.4
[M]+ 299.18799142 177.7
[M]- 299.18908858 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.