PubChemLite - Schembl6756529 (C28H28F3N5O6)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)C4=C(C=C(C=C4)N5C[C@@H](OC5=O)CNC(=O)C)F)F)C(=O)O

InChI

InChI=1S/C28H28F3N5O6/c1-3-33-14-19(27(39)40)26(38)18-11-21(30)25(23(31)24(18)33)35-8-6-34(7-9-35)22-5-4-16(10-20(22)29)36-13-17(42-28(36)41)12-32-15(2)37/h4-5,10-11,14,17H,3,6-9,12-13H2,1-2H3,(H,32,37)(H,39,40)/t17-/m0/s1

InChIKey

HMSYOQSBBWRFRO-KRWDZBQOSA-N

Compound name

7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-1-ethyl-6,8-difluoro-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]+	588.20644	243.4
[M+Na]+	610.18838	250.0
[M-H]-	586.19188	247.9
[M+NH4]+	605.23298	241.1
[M+K]+	626.16232	243.9
[M+H-H2O]+	570.19642	228.6
[M+HCOO]-	632.19736	247.8
[M+CH3COO]-	646.21301	262.7
[M+Na-2H]-	608.17383	233.4
[M]+	587.19861	240.6
[M]-	587.19971	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.20644

243.4

[M+Na]+

610.18838

250.0

[M-H]-

586.19188

247.9

[M+NH4]+

605.23298

241.1

[M+K]+

626.16232

243.9

[M+H-H2O]+

570.19642

228.6

[M+HCOO]-

632.19736

247.8

[M+CH3COO]-

646.21301

262.7

[M+Na-2H]-

608.17383

233.4

[M]+

587.19861

240.6

[M]-

587.19971

240.6

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

Schembl6756529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe