CID 479816

Schembl9023327

Structural Information

Molecular Formula
C18H20FN3O3
SMILES
CC1=C2C(=CC(=C1N3CC[C@@H](C3)N)F)C(=O)C(=CN2C4CC4)C(=O)O
InChI
InChI=1S/C18H20FN3O3/c1-9-15-12(6-14(19)16(9)21-5-4-10(20)7-21)17(23)13(18(24)25)8-22(15)11-2-3-11/h6,8,10-11H,2-5,7,20H2,1H3,(H,24,25)/t10-/m0/s1
InChIKey
KKSPDZLVCALKIJ-JTQLQIEISA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

345.14886 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15614 179.7
[M+Na]+ 368.13808 190.4
[M-H]- 344.14158 185.9
[M+NH4]+ 363.18268 187.8
[M+K]+ 384.11202 182.7
[M+H-H2O]+ 328.14612 171.4
[M+HCOO]- 390.14706 195.7
[M+CH3COO]- 404.16271 217.0
[M+Na-2H]- 366.12353 177.0
[M]+ 345.14831 179.8
[M]- 345.14941 179.8
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

patents stripe