CID 479528

Chembl275425

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CCC3)F)N4CC[C@@H](C4)N
InChI
InChI=1S/C19H22FN3O3/c1-10-16-13(11-3-2-4-11)7-14(19(25)26)18(24)23(16)9-15(20)17(10)22-6-5-12(21)8-22/h7,9,11-12H,2-6,8,21H2,1H3,(H,25,26)/t12-/m0/s1
InChIKey
ITPVWIJZDUFBJC-LBPRGKRZSA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclobutyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.16452 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 186.3
[M+Na]+ 382.15374 192.4
[M-H]- 358.15724 191.3
[M+NH4]+ 377.19834 191.6
[M+K]+ 398.12768 190.2
[M+H-H2O]+ 342.16178 171.3
[M+HCOO]- 404.16272 199.5
[M+CH3COO]- 418.17837 220.3
[M+Na-2H]- 380.13919 181.6
[M]+ 359.16397 191.0
[M]- 359.16507 191.0
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.