PubChemLite - Oxaquin (C31H33F2N4O11P)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	707.19248	204.2
[M+Na]+	729.17442	207.6
[M+NH4]+	724.21902	206.2
[M+K]+	745.14836	211.6
[M-H]-	705.17792	200.7
[M+Na-2H]-	727.15987	217.9
[M]+	706.18465	204.0
[M]-	706.18575	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.19248

204.2

[M+Na]+

729.17442

207.6

[M+NH4]+

724.21902

206.2

[M+K]+

745.14836

211.6

[M-H]-

705.17792

200.7

[M+Na-2H]-

727.15987

217.9

[M]+

706.18465

204.0

[M]-

706.18575

204.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Oxaquin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe