CID 505978

Chembl69252

Structural Information

Molecular Formula
C17H23FN2O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC=C3F)O
InChI
InChI=1S/C17H23FN2O2/c1-11-4-2-5-13-10-12(8-9-20(11)13)19-17(22)16-14(18)6-3-7-15(16)21/h3,6-7,11-13,21H,2,4-5,8-10H2,1H3,(H,19,22)/t11-,12+,13-/m1/s1
InChIKey
KRXIFRYKYUESJO-FRRDWIJNSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-2-fluoro-6-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.17435 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.18163 172.4
[M+Na]+ 329.16357 176.3
[M-H]- 305.16707 174.6
[M+NH4]+ 324.20817 185.7
[M+K]+ 345.13751 171.6
[M+H-H2O]+ 289.17161 163.0
[M+HCOO]- 351.17255 184.9
[M+CH3COO]- 365.18820 206.6
[M+Na-2H]- 327.14902 172.4
[M]+ 306.17380 164.0
[M]- 306.17490 164.0
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.