CID 9604849

1-ethyl-6-fluoro-7-[4-[[(3z)-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxo-pyrimidin-4-yl]imino-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C34H34FN7O7S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5C(=NC6=NC(=O)N(C=C6)CC7CSC(O7)CO)C4=O)F)C(=O)O
InChI
InChI=1S/C34H34FN7O7S/c1-2-39-16-23(33(46)47)31(44)22-13-24(35)27(14-26(22)39)40-11-9-38(10-12-40)19-42-25-6-4-3-5-21(25)30(32(42)45)36-28-7-8-41(34(48)37-28)15-20-18-50-29(17-43)49-20/h3-8,13-14,16,20,29,43H,2,9-12,15,17-19H2,1H3,(H,46,47)
InChIKey
GRZBVSFSOBJBPN-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-[4-[[3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxopyrimidin-4-yl]imino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.2225 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.22978 260.8
[M+Na]+ 726.21172 265.9
[M-H]- 702.21522 269.4
[M+NH4]+ 721.25632 254.2
[M+K]+ 742.18566 259.7
[M+H-H2O]+ 686.21976 249.3
[M+HCOO]- 748.22070 260.5
[M+CH3COO]- 762.23635 262.3
[M+Na-2H]- 724.19717 250.8
[M]+ 703.22195 262.8
[M]- 703.22305 262.8
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.