CID 16073755

3-quinolinecarboxylic acid, 5-(acetylamino)-7-[4-[[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl]-3,5-dimethyl-1-piperazinyl]-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C25H27F2N7O7S2
SMILES
CC1CN(CC(N1S(=O)(=O)C2=NN=C(S2)NC(=O)C)C)C3=C(C(=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)NC(=O)C)F
InChI
InChI=1S/C25H27F2N7O7S2/c1-10-7-32(8-11(2)34(10)43(40,41)25-31-30-24(42-25)29-13(4)36)21-17(26)19(28-12(3)35)16-20(18(21)27)33(14-5-6-14)9-15(22(16)37)23(38)39/h9-11,14H,5-8H2,1-4H3,(H,28,35)(H,38,39)(H,29,30,36)
InChIKey
UYOHKQDKVLJMFC-UHFFFAOYSA-N
Compound name
5-acetamido-7-[4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.1381 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.14538 239.1
[M+Na]+ 662.12732 246.7
[M-H]- 638.13082 242.6
[M+NH4]+ 657.17192 232.0
[M+K]+ 678.10126 237.0
[M+H-H2O]+ 622.13536 232.0
[M+HCOO]- 684.13630 239.0
[M+CH3COO]- 698.15195 267.5
[M+Na-2H]- 660.11277 234.9
[M]+ 639.13755 245.4
[M]- 639.13865 245.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.