PubChemLite - Schembl6760007 (C28H27F4N5O6)

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(=C4F)N(C=C(C5=O)C(=O)O)CCF)F)F

InChI

InChI=1S/C28H27F4N5O6/c1-15(38)33-12-17-13-37(28(42)43-17)16-2-3-22(20(30)10-16)34-6-8-35(9-7-34)25-21(31)11-18-24(23(25)32)36(5-4-29)14-19(26(18)39)27(40)41/h2-3,10-11,14,17H,4-9,12-13H2,1H3,(H,33,38)(H,40,41)/t17-/m0/s1

InChIKey

APARFHVADSWERH-KRWDZBQOSA-N

Compound name

7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6,8-difluoro-1-(2-fluoroethyl)-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]+	606.19704	246.5
[M+Na]+	628.17898	253.1
[M-H]-	604.18248	249.6
[M+NH4]+	623.22358	243.4
[M+K]+	644.15292	246.6
[M+H-H2O]+	588.18702	230.7
[M+HCOO]-	650.18796	249.9
[M+CH3COO]-	664.20361	265.1
[M+Na-2H]-	626.16443	235.9
[M]+	605.18921	242.7
[M]-	605.19031	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.19704

246.5

[M+Na]+

628.17898

253.1

[M-H]-

604.18248

249.6

[M+NH4]+

623.22358

243.4

[M+K]+

644.15292

246.6

[M+H-H2O]+

588.18702

230.7

[M+HCOO]-

650.18796

249.9

[M+CH3COO]-

664.20361

265.1

[M+Na-2H]-

626.16443

235.9

[M]+

605.18921

242.7

[M]-

605.19031

242.7

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

Schembl6760007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe