CID 9865774

Dx-619

Structural Information

Molecular Formula
C21H24FN3O4
SMILES
COC1=C(C=CC2=C1N(C=C(C2=O)C(=O)O)[C@@H]3C[C@@H]3F)N4CC[C@H](C4)C5(CC5)N
InChI
InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)/t11-,14+,16-/m1/s1
InChIKey
ZLICIITZJTYKAQ-DIOULYMOSA-N
Compound name
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

149
Patents

401.17508 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18236 195.1
[M+Na]+ 424.16430 203.1
[M-H]- 400.16780 202.5
[M+NH4]+ 419.20890 196.8
[M+K]+ 440.13824 197.4
[M+H-H2O]+ 384.17234 189.2
[M+HCOO]- 446.17328 207.3
[M+CH3COO]- 460.18893 201.4
[M+Na-2H]- 422.14975 191.1
[M]+ 401.17453 198.1
[M]- 401.17563 198.1
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.