CID 9604853

3-quinolinecarboxylic acid, 7-[4-[[(3z)-5-chloro-3-[[1,2-dihydro-1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxo-4-pyrimidinyl]imino]-2,3-dihydro-2-oxo-1h-indol-1-yl]methyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C35H33ClFN7O7S
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CN5C6=C(C=C(C=C6)Cl)C(=NC7=NC(=O)N(C=C7)CC8CSC(O8)CO)C5=O)F)C(=O)O
InChI
InChI=1S/C35H33ClFN7O7S/c36-19-1-4-26-22(11-19)31(38-29-5-6-42(35(50)39-29)14-21-17-52-30(16-45)51-21)33(47)44(26)18-40-7-9-41(10-8-40)28-13-27-23(12-25(28)37)32(46)24(34(48)49)15-43(27)20-2-3-20/h1,4-6,11-13,15,20-21,30,45H,2-3,7-10,14,16-18H2,(H,48,49)
InChIKey
QROUXZXHWAYTKH-UHFFFAOYSA-N
Compound name
7-[4-[[5-chloro-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxopyrimidin-4-yl]imino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.1835 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.19078 265.1
[M+Na]+ 772.17272 271.8
[M-H]- 748.17622 275.1
[M+NH4]+ 767.21732 254.0
[M+K]+ 788.14666 263.7
[M+H-H2O]+ 732.18076 255.8
[M+HCOO]- 794.18170 260.9
[M+CH3COO]- 808.19735 265.8
[M+Na-2H]- 770.15817 253.8
[M]+ 749.18295 270.7
[M]- 749.18405 270.7
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.