CID 5277151

Schembl1046215

Structural Information

Molecular Formula
C24H25ClFNO5
SMILES
CCC[C@@H](CO)N1C=C(C(=O)C2=C1C(=CC(=C2)CC3=C(C(=CC=C3)Cl)F)OCC)C(=O)O
InChI
InChI=1S/C24H25ClFNO5/c1-3-6-16(13-28)27-12-18(24(30)31)23(29)17-10-14(11-20(22(17)27)32-4-2)9-15-7-5-8-19(25)21(15)26/h5,7-8,10-12,16,28H,3-4,6,9,13H2,1-2H3,(H,30,31)/t16-/m0/s1
InChIKey
YZZVIRCMPLNHLY-INIZCTEOSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[(2S)-1-hydroxypentan-2-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

461.14053 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.14781 206.5
[M+Na]+ 484.12975 215.3
[M-H]- 460.13325 209.1
[M+NH4]+ 479.17435 214.6
[M+K]+ 500.10369 208.7
[M+H-H2O]+ 444.13779 197.2
[M+HCOO]- 506.13873 216.3
[M+CH3COO]- 520.15438 232.9
[M+Na-2H]- 482.11520 203.6
[M]+ 461.13998 213.2
[M]- 461.14108 213.2
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.