CID 505956

Chembl43000

Structural Information

Molecular Formula
C17H23ClN2O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC(=C3)Cl)O
InChI
InChI=1S/C17H23ClN2O2/c1-11-3-2-4-14-10-13(7-8-20(11)14)19-17(22)15-9-12(18)5-6-16(15)21/h5-6,9,11,13-14,21H,2-4,7-8,10H2,1H3,(H,19,22)/t11-,13+,14-/m1/s1
InChIKey
JECVIQUJRANBSX-KWCYVHTRSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.1448 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15208 175.6
[M+Na]+ 345.13402 180.3
[M-H]- 321.13752 179.1
[M+NH4]+ 340.17862 189.3
[M+K]+ 361.10796 174.5
[M+H-H2O]+ 305.14206 168.0
[M+HCOO]- 367.14300 184.7
[M+CH3COO]- 381.15865 207.6
[M+Na-2H]- 343.11947 175.8
[M]+ 322.14425 170.6
[M]- 322.14535 170.6
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.