CID 5277101

Schembl1044533

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
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 205.2
[M+Na]+ 484.12975 213.8
[M-H]- 460.13325 208.0
[M+NH4]+ 479.17435 213.4
[M+K]+ 500.10369 207.8
[M+H-H2O]+ 444.13779 196.3
[M+HCOO]- 506.13873 214.2
[M+CH3COO]- 520.15438 233.9
[M+Na-2H]- 482.11520 201.4
[M]+ 461.13998 211.5
[M]- 461.14108 211.5
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.