CID 479536

Chembl278417

Structural Information

Molecular Formula
C19H24FN3O3
SMILES
CCC(C)C1=C2C(=C(C(=CN2C(=O)C(=C1)C(=O)O)F)N3CC[C@@H](C3)N)C
InChI
InChI=1S/C19H24FN3O3/c1-4-10(2)13-7-14(19(25)26)18(24)23-9-15(20)17(11(3)16(13)23)22-6-5-12(21)8-22/h7,9-10,12H,4-6,8,21H2,1-3H3,(H,25,26)/t10?,12-/m0/s1
InChIKey
NDDFFKJPBNKNNI-KFJBMODSSA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-1-butan-2-yl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.18018 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18746 186.7
[M+Na]+ 384.16940 195.0
[M-H]- 360.17290 189.4
[M+NH4]+ 379.21400 198.9
[M+K]+ 400.14334 189.7
[M+H-H2O]+ 344.17744 178.0
[M+HCOO]- 406.17838 201.0
[M+CH3COO]- 420.19403 220.6
[M+Na-2H]- 382.15485 181.9
[M]+ 361.17963 185.2
[M]- 361.18073 185.2
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.