CID 488621

8-(5-amino-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C23H30FN3O3
SMILES
CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC5C(C4)CCCC5N
InChI
InChI=1S/C23H30FN3O3/c1-12-20-16(13-5-6-13)9-17(23(29)30)22(28)27(20)11-18(24)21(12)26-8-7-15-14(10-26)3-2-4-19(15)25/h9,11,13-16,19-20H,2-8,10,25H2,1H3,(H,29,30)
InChIKey
IAUSIOCYGOTABG-UHFFFAOYSA-N
Compound name
8-(5-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.2271 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23438 203.7
[M+Na]+ 438.21632 209.5
[M-H]- 414.21982 207.8
[M+NH4]+ 433.26092 207.4
[M+K]+ 454.19026 201.7
[M+H-H2O]+ 398.22436 193.4
[M+HCOO]- 460.22530 209.4
[M+CH3COO]- 474.24095 208.7
[M+Na-2H]- 436.20177 198.2
[M]+ 415.22655 196.8
[M]- 415.22765 196.8
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.