PubChemLite - Schembl6758760 (C29H30F2N6O5S)

Structural Information

Molecular Formula

SMILES

CNC(=S)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F)F

InChI

InChI=1S/C29H30F2N6O5S/c1-32-28(43)33-13-18-14-37(29(41)42-18)17-4-5-23(21(30)10-17)34-6-8-35(9-7-34)25-12-24-19(11-22(25)31)26(38)20(27(39)40)15-36(24)16-2-3-16/h4-5,10-12,15-16,18H,2-3,6-9,13-14H2,1H3,(H,39,40)(H2,32,33,43)/t18-/m0/s1

InChIKey

ATXJTAGBWAUPCZ-SFHVURJKSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[2-fluoro-4-[(5S)-5-[(methylcarbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-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]+	613.20394	239.0
[M+Na]+	635.18588	245.2
[M-H]-	611.18938	246.5
[M+NH4]+	630.23048	232.1
[M+K]+	651.15982	236.6
[M+H-H2O]+	595.19392	228.2
[M+HCOO]-	657.19486	242.1
[M+CH3COO]-	671.21051	241.6
[M+Na-2H]-	633.17133	231.2
[M]+	612.19611	239.1
[M]-	612.19721	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.20394

239.0

[M+Na]+

635.18588

245.2

[M-H]-

611.18938

246.5

[M+NH4]+

630.23048

232.1

[M+K]+

651.15982

236.6

[M+H-H2O]+

595.19392

228.2

[M+HCOO]-

657.19486

242.1

[M+CH3COO]-

671.21051

241.6

[M+Na-2H]-

633.17133

231.2

[M]+

612.19611

239.1

[M]-

612.19721

239.1

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

Schembl6758760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe