CID 9604850

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-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C34H33ClFN7O7S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Cl)C(=NC6=NC(=O)N(C=C6)CC7CSC(O7)CO)C4=O)F)C(=O)O
InChI
InChI=1S/C34H33ClFN7O7S/c1-2-40-15-23(33(47)48)31(45)22-12-24(36)27(13-26(22)40)41-9-7-39(8-10-41)18-43-25-4-3-19(35)11-21(25)30(32(43)46)37-28-5-6-42(34(49)38-28)14-20-17-51-29(16-44)50-20/h3-6,11-13,15,20,29,44H,2,7-10,14,16-18H2,1H3,(H,47,48)
InChIKey
IFBRKAVWNOXNEI-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-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.1835 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.19078 266.5
[M+Na]+ 760.17272 272.7
[M-H]- 736.17622 275.3
[M+NH4]+ 755.21732 259.8
[M+K]+ 776.14666 266.6
[M+H-H2O]+ 720.18076 255.2
[M+HCOO]- 782.18170 261.8
[M+CH3COO]- 796.19735 267.8
[M+Na-2H]- 758.15817 255.7
[M]+ 737.18295 271.3
[M]- 737.18405 271.3
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.