CID 9604854

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]-3-methyl-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C35H35ClFN7O7S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(C(C3)C)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/C35H35ClFN7O7S/c1-3-40-15-24(34(48)49)32(46)23-11-25(37)28(12-27(23)40)41-8-9-43(19(2)13-41)18-44-26-5-4-20(36)10-22(26)31(33(44)47)38-29-6-7-42(35(50)39-29)14-21-17-52-30(16-45)51-21/h4-7,10-12,15,19,21,30,45H,3,8-9,13-14,16-18H2,1-2H3,(H,48,49)
InChIKey
NBPAAKUYTPXXGP-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]-3-methylpiperazin-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

751.1991 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.20638 272.3
[M+Na]+ 774.18832 278.6
[M-H]- 750.19182 281.2
[M+NH4]+ 769.23292 265.2
[M+K]+ 790.16226 272.5
[M+H-H2O]+ 734.19636 261.1
[M+HCOO]- 796.19730 267.2
[M+CH3COO]- 810.21295 273.4
[M+Na-2H]- 772.17377 260.3
[M]+ 751.19855 277.7
[M]- 751.19965 277.7
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.