CID 505957

Chembl308020

Structural Information

Molecular Formula
C17H23BrN2O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C17H23BrN2O2/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
XKZGMYIAKDKOSP-KWCYVHTRSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-bromo-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.0943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10158 180.9
[M+Na]+ 389.08352 187.1
[M-H]- 365.08702 186.6
[M+NH4]+ 384.12812 195.5
[M+K]+ 405.05746 174.8
[M+H-H2O]+ 349.09156 178.6
[M+HCOO]- 411.09250 192.2
[M+CH3COO]- 425.10815 212.3
[M+Na-2H]- 387.06897 182.2
[M]+ 366.09375 192.4
[M]- 366.09485 192.4
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.