CID 488328

3-quinolinecarboxylic acid, 7-[(3s,4s)-3,4-diamino-1-pyrrolidinyl]-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C18H22F2N4O3
SMILES
CC(C)(CF)N1C=C(C(=O)C2=CC(=C(C=C21)N3C[C@@H]([C@H](C3)N)N)F)C(=O)O
InChI
InChI=1S/C18H22F2N4O3/c1-18(2,8-19)24-5-10(17(26)27)16(25)9-3-11(20)15(4-14(9)24)23-6-12(21)13(22)7-23/h3-5,12-13H,6-8,21-22H2,1-2H3,(H,26,27)/t12-,13-/m0/s1
InChIKey
ZPFFJCQXLYKYQH-STQMWFEESA-N
Compound name
7-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.166 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17328 189.8
[M+Na]+ 403.15522 198.3
[M-H]- 379.15872 191.0
[M+NH4]+ 398.19982 200.7
[M+K]+ 419.12916 192.7
[M+H-H2O]+ 363.16326 180.6
[M+HCOO]- 425.16420 203.1
[M+CH3COO]- 439.17985 224.8
[M+Na-2H]- 401.14067 187.0
[M]+ 380.16545 185.4
[M]- 380.16655 185.4
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.