CID 3076248

130548-45-7

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC[C@@H](C3)N)F)C(=O)O
InChI
InChI=1S/C18H22FN3O3/c1-18(2,3)22-9-12(17(24)25)16(23)11-6-13(19)15(7-14(11)22)21-5-4-10(20)8-21/h6-7,9-10H,4-5,8,20H2,1-3H3,(H,24,25)/t10-/m0/s1
InChIKey
NGPPAXOOFVLFNT-JTQLQIEISA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.16452 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 183.0
[M+Na]+ 370.15374 191.5
[M-H]- 346.15724 185.7
[M+NH4]+ 365.19834 195.7
[M+K]+ 386.12768 186.5
[M+H-H2O]+ 330.16178 174.7
[M+HCOO]- 392.16272 197.0
[M+CH3COO]- 406.17837 215.1
[M+Na-2H]- 368.13919 181.6
[M]+ 347.16397 180.8
[M]- 347.16507 180.8
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.