CID 5277137

Schembl1045227

Structural Information

Molecular Formula
C24H25ClFNO5
SMILES
CC(C)(C)[C@@H](CO)N1C=C(C(=O)C2=C1C(=CC(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
InChI
InChI=1S/C24H25ClFNO5/c1-24(2,3)19(12-28)27-11-16(23(30)31)22(29)15-9-13(10-18(32-4)21(15)27)8-14-6-5-7-17(25)20(14)26/h5-7,9-11,19,28H,8,12H2,1-4H3,(H,30,31)/t19-/m1/s1
InChIKey
PXHNRLDWTDGHPU-LJQANCHMSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

461.14053 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.14781 206.6
[M+Na]+ 484.12975 215.8
[M-H]- 460.13325 209.8
[M+NH4]+ 479.17435 215.0
[M+K]+ 500.10369 210.0
[M+H-H2O]+ 444.13779 198.1
[M+HCOO]- 506.13873 214.9
[M+CH3COO]- 520.15438 232.8
[M+Na-2H]- 482.11520 205.0
[M]+ 461.13998 212.9
[M]- 461.14108 212.9
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.