PubChemLite - Schembl6760021 (C31H26F4N6O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C4=C(C=C5C(=O)C(=CN(C5=N4)C6=C(C=C(C=C6)F)F)C(=O)O)F)F

InChI

InChI=1S/C31H26F4N6O6/c1-16(42)36-13-19-14-40(31(46)47-19)18-3-5-25(23(34)11-18)38-6-8-39(9-7-38)29-24(35)12-20-27(43)21(30(44)45)15-41(28(20)37-29)26-4-2-17(32)10-22(26)33/h2-5,10-12,15,19H,6-9,13-14H2,1H3,(H,36,42)(H,44,45)/t19-/m0/s1

InChIKey

ZLHMOHCATOASEB-IBGZPJMESA-N

Compound name

7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-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]+	655.19228	258.4
[M+Na]+	677.17422	265.1
[M-H]-	653.17772	263.7
[M+NH4]+	672.21882	251.3
[M+K]+	693.14816	257.6
[M+H-H2O]+	637.18226	240.7
[M+HCOO]-	699.18320	260.2
[M+CH3COO]-	713.19885	259.8
[M+Na-2H]-	675.15967	247.6
[M]+	654.18445	253.9
[M]-	654.18555	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.19228

258.4

[M+Na]+

677.17422

265.1

[M-H]-

653.17772

263.7

[M+NH4]+

672.21882

251.3

[M+K]+

693.14816

257.6

[M+H-H2O]+

637.18226

240.7

[M+HCOO]-

699.18320

260.2

[M+CH3COO]-

713.19885

259.8

[M+Na-2H]-

675.15967

247.6

[M]+

654.18445

253.9

[M]-

654.18555

253.9

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

Schembl6760021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe