CID 170456162

7-[(3s)-3-(3-aminopropyl)-4-oxopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H24FN3O5
SMILES
COC1=C2C(=CC(=C1N3C[C@@H](C(=O)C3)CCCN)F)C(=O)C(=CN2C4CC4)C(=O)O
InChI
InChI=1S/C21H24FN3O5/c1-30-20-17-13(19(27)14(21(28)29)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11(3-2-6-23)16(26)10-24/h7,9,11-12H,2-6,8,10,23H2,1H3,(H,28,29)/t11-/m0/s1
InChIKey
XUABNCAQEVUISP-NSHDSACASA-N
Compound name
7-[(3S)-3-(3-aminopropyl)-4-oxopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.17 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.177276 197.6
[M+Na]+ 440.159218 207.5
[M-H]- 416.162724 203.6
[M+NH4]+ 435.203823 202.7
[M+K]+ 456.133158 199.7
[M+H-H2O]+ 400.167260 189.0
[M+HCOO]- 462.168201 212.8
[M+CH3COO]- 476.183851 230.6
[M+Na-2H]- 438.144666 193.1
[M]+ 417.16945142 201.2
[M]- 417.17054858 201.2
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.