CID 469668

153468-00-9

Structural Information

Molecular Formula
C24H24F3N3O5
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O
InChI
InChI=1S/C24H24F3N3O5/c1-3-28-13-15(23(32)33)21(31)14-12-16(25)20(22(19(14)28)35-24(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,32,33)
InChIKey
DEISLDFBMJLVTC-UHFFFAOYSA-N
Compound name
8-(difluoromethoxy)-1-ethyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

491.1668 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.17408 217.8
[M+Na]+ 514.15602 225.1
[M-H]- 490.15952 219.0
[M+NH4]+ 509.20062 220.6
[M+K]+ 530.12996 219.0
[M+H-H2O]+ 474.16406 202.8
[M+HCOO]- 536.16500 225.1
[M+CH3COO]- 550.18065 241.0
[M+Na-2H]- 512.14147 213.0
[M]+ 491.16625 216.0
[M]- 491.16735 216.0
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.