PubChemLite - Schembl6759927 (C28H29F2N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29F2N5O6/c1-3-32-15-20(27(38)39)26(37)19-11-22(30)25(12-24(19)32)34-8-6-33(7-9-34)23-5-4-17(10-21(23)29)35-14-18(41-28(35)40)13-31-16(2)36/h4-5,10-12,15,18H,3,6-9,13-14H2,1-2H3,(H,31,36)(H,38,39)/t18-/m0/s1

InChIKey

UYCCIBVKAOYNFS-SFHVURJKSA-N

Compound name

7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	570.21588	238.8
[M+Na]+	592.19782	244.4
[M-H]-	568.20132	244.2
[M+NH4]+	587.24242	236.9
[M+K]+	608.17176	238.8
[M+H-H2O]+	552.20586	224.6
[M+HCOO]-	614.20680	244.3
[M+CH3COO]-	628.22245	258.8
[M+Na-2H]-	590.18327	230.1
[M]+	569.20805	236.4
[M]-	569.20915	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.21588

238.8

[M+Na]+

592.19782

244.4

[M-H]-

568.20132

244.2

[M+NH4]+

587.24242

236.9

[M+K]+

608.17176

238.8

[M+H-H2O]+

552.20586

224.6

[M+HCOO]-

614.20680

244.3

[M+CH3COO]-

628.22245

258.8

[M+Na-2H]-

590.18327

230.1

[M]+

569.20805

236.4

[M]-

569.20915

236.4

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

Schembl6759927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe