CID 135771964

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[4-[2-oxo-2-[[(2s,5r)-5-(6-oxo-1h-purin-9-yl)tetrahydrofuran-2-yl]methoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C30H32FN7O8
SMILES
COC1=C2C(=CC(=C1N3CCN(CC3)CC(=O)OC[C@@H]4CC[C@@H](O4)N5C=NC6=C5N=CNC6=O)F)C(=O)C(=CN2C7CC7)C(=O)O
InChI
InChI=1S/C30H32FN7O8/c1-44-27-24-18(26(40)19(30(42)43)11-37(24)16-2-3-16)10-20(31)25(27)36-8-6-35(7-9-36)12-22(39)45-13-17-4-5-21(46-17)38-15-34-23-28(38)32-14-33-29(23)41/h10-11,14-17,21H,2-9,12-13H2,1H3,(H,42,43)(H,32,33,41)/t17-,21+/m0/s1
InChIKey
ISSUELPDQVMDQK-LAUBAEHRSA-N
Compound name
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[4-[2-oxo-2-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.2296 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.23688 253.9
[M+Na]+ 660.21882 260.7
[M-H]- 636.22232 260.1
[M+NH4]+ 655.26342 243.6
[M+K]+ 676.19276 252.5
[M+H-H2O]+ 620.22686 242.9
[M+HCOO]- 682.22780 255.8
[M+CH3COO]- 696.24345 255.1
[M+Na-2H]- 658.20427 243.5
[M]+ 637.22905 257.4
[M]- 637.23015 257.4
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.