CID 127317

99390-76-8

Structural Information

Molecular Formula
C17H24ClN3O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3O)N)Cl
InChI
InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,22H,2-7,19H2,1H3,(H,20,23)/t10-,11+,12-/m1/s1
InChIKey
SQQXDSFKORQHET-GRYCIOLGSA-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-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

72
Patents

337.1557 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16298 180.1
[M+Na]+ 360.14492 184.9
[M-H]- 336.14842 183.4
[M+NH4]+ 355.18952 192.9
[M+K]+ 376.11886 179.0
[M+H-H2O]+ 320.15296 172.7
[M+HCOO]- 382.15390 189.6
[M+CH3COO]- 396.16955 213.7
[M+Na-2H]- 358.13037 179.2
[M]+ 337.15515 174.1
[M]- 337.15625 174.1
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