PubChemLite - Chembl335513 (C28H28F2N6O6)

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)C6CC6)C(=O)O)F)F

InChI

InChI=1S/C28H28F2N6O6/c1-15(37)31-12-18-13-36(28(41)42-18)17-4-5-23(21(29)10-17)33-6-8-34(9-7-33)26-22(30)11-19-24(38)20(27(39)40)14-35(16-2-3-16)25(19)32-26/h4-5,10-11,14,16,18H,2-3,6-9,12-13H2,1H3,(H,31,37)(H,39,40)/t18-/m0/s1

InChIKey

OHHWEUDPXJDZGT-SFHVURJKSA-N

Compound name

7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-1-cyclopropyl-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]+	583.21114	244.2
[M+Na]+	605.19308	251.3
[M-H]-	581.19658	251.0
[M+NH4]+	600.23768	236.3
[M+K]+	621.16702	242.9
[M+H-H2O]+	565.20112	231.0
[M+HCOO]-	627.20206	249.0
[M+CH3COO]-	641.21771	246.6
[M+Na-2H]-	603.17853	235.2
[M]+	582.20331	243.4
[M]-	582.20441	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.21114

244.2

[M+Na]+

605.19308

251.3

[M-H]-

581.19658

251.0

[M+NH4]+

600.23768

236.3

[M+K]+

621.16702

242.9

[M+H-H2O]+

565.20112

231.0

[M+HCOO]-

627.20206

249.0

[M+CH3COO]-

641.21771

246.6

[M+Na-2H]-

603.17853

235.2

[M]+

582.20331

243.4

[M]-

582.20441

243.4

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

Chembl335513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe