CID 44201350

Oxaquin

Structural Information

Molecular Formula
C31H33F2N4O11P
SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)OCC3(CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F)OP(=O)(O)O)F
InChI
InChI=1S/C31H33F2N4O11P/c1-17(38)34-13-20-14-37(30(42)47-20)19-4-5-27(24(33)10-19)46-16-31(48-49(43,44)45)6-8-35(9-7-31)26-12-25-21(11-23(26)32)28(39)22(29(40)41)15-36(25)18-2-3-18/h4-5,10-12,15,18,20H,2-3,6-9,13-14,16H2,1H3,(H,34,38)(H,40,41)(H2,43,44,45)/t20-/m0/s1
InChIKey
MNABRWLVTSGIMU-FQEVSTJZSA-N
Compound name
7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-phosphonooxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

126
Patents

706.1852 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.19248 230.0
[M+Na]+ 729.17442 238.2
[M-H]- 705.17792 227.7
[M+NH4]+ 724.21902 232.0
[M+K]+ 745.14836 226.4
[M+H-H2O]+ 689.18246 211.4
[M+HCOO]- 751.18340 234.0
[M+CH3COO]- 765.19905 276.8
[M+Na-2H]- 727.15987 241.8
[M]+ 706.18465 241.0
[M]- 706.18575 241.0
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

patents stripe