CID 135018

Ethyketazocine

Structural Information

Molecular Formula
C19H25NO2
SMILES
CC[C@@]12CCN([C@H]([C@H]1C)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-/m1/s1
InChIKey
SEJUQQOPVAUETF-QHLBDZCJSA-N
Compound name
(1R,9R,13S)-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

570
References

868
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 172.4
[M+Na]+ 322.17776 186.9
[M+NH4]+ 317.22236 183.5
[M+K]+ 338.15170 178.4
[M-H]- 298.18126 182.7
[M+Na-2H]- 320.16321 179.2
[M]+ 299.18799 178.8
[M]- 299.18909 178.8
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

patents stripe