CID 505951

Chembl68682

Structural Information

Molecular Formula
C18H26ClN3O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3OC)N)Cl
InChI
InChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)/t11-,12+,13-/m1/s1
InChIKey
IDNZRSXQOGDYGG-FRRDWIJNSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.17136 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.17864 184.7
[M+Na]+ 374.16058 189.4
[M-H]- 350.16408 189.0
[M+NH4]+ 369.20518 197.5
[M+K]+ 390.13452 184.0
[M+H-H2O]+ 334.16862 176.6
[M+HCOO]- 396.16956 195.3
[M+CH3COO]- 410.18521 218.9
[M+Na-2H]- 372.14603 183.5
[M]+ 351.17081 180.7
[M]- 351.17191 180.7
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.