CID 42800

Chembl71301

Structural Information

Molecular Formula
C19H25NO2
SMILES
CCC1CN(C2C(C1C3=C(C2=O)C=CC(=C3)O)C)CC4CC4
InChI
InChI=1S/C19H25NO2/c1-3-13-10-20(9-12-4-5-12)18-11(2)17(13)16-8-14(21)6-7-15(16)19(18)22/h6-8,11-13,17-18,21H,3-5,9-10H2,1-2H3
InChIKey
MOXLMXQSFOOZDO-UHFFFAOYSA-N
Compound name
10-(cyclopropylmethyl)-12-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

558
References

0
Patents

299.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 175.5
[M+Na]+ 322.17776 184.5
[M-H]- 298.18126 179.8
[M+NH4]+ 317.22236 187.2
[M+K]+ 338.15170 177.8
[M+H-H2O]+ 282.18580 167.8
[M+HCOO]- 344.18674 187.9
[M+CH3COO]- 358.20239 184.8
[M+Na-2H]- 320.16321 176.8
[M]+ 299.18799 176.6
[M]- 299.18909 176.6
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.