CID 479531

Chembl16556

Structural Information

Molecular Formula
C17H18FN3O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C=C)F)N3CC[C@@H](C3)N
InChI
InChI=1S/C17H18FN3O3/c1-3-10-6-12(17(23)24)16(22)21-8-13(18)15(9(2)14(10)21)20-5-4-11(19)7-20/h3,6,8,11H,1,4-5,7,19H2,2H3,(H,23,24)/t11-/m0/s1
InChIKey
JOVATSDVQSERQI-NSHDSACASA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-1-ethenyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1332 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14048 176.9
[M+Na]+ 354.12242 186.7
[M-H]- 330.12592 179.9
[M+NH4]+ 349.16702 190.3
[M+K]+ 370.09636 180.6
[M+H-H2O]+ 314.13046 168.3
[M+HCOO]- 376.13140 193.1
[M+CH3COO]- 390.14705 212.9
[M+Na-2H]- 352.10787 174.2
[M]+ 331.13265 174.6
[M]- 331.13375 174.6
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.