CID 505962

Chembl68596

Structural Information

Molecular Formula
C18H23F3N2O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C18H23F3N2O2/c1-11-3-2-4-14-10-13(7-8-23(11)14)22-17(25)15-9-12(18(19,20)21)5-6-16(15)24/h5-6,9,11,13-14,24H,2-4,7-8,10H2,1H3,(H,22,25)/t11-,13+,14-/m1/s1
InChIKey
IIIUIBHHLBCRLX-KWCYVHTRSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-2-hydroxy-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.17117 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17845 183.7
[M+Na]+ 379.16039 187.8
[M-H]- 355.16389 183.2
[M+NH4]+ 374.20499 194.9
[M+K]+ 395.13433 182.5
[M+H-H2O]+ 339.16843 172.9
[M+HCOO]- 401.16937 192.0
[M+CH3COO]- 415.18502 214.8
[M+Na-2H]- 377.14584 182.9
[M]+ 356.17062 172.8
[M]- 356.17172 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.