PubChemLite - Schembl6756538 (C29H30FN5O7)

Structural Information

Molecular Formula

SMILES

CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C5=CC=C(C=C5)N6C[C@@H](OC6=O)CNC(=O)C)F)C(=O)O

InChI

InChI=1S/C29H30FN5O7/c1-16-15-41-27-24-21(26(37)22(28(38)39)14-34(16)24)11-23(30)25(27)33-9-7-32(8-10-33)18-3-5-19(6-4-18)35-13-20(42-29(35)40)12-31-17(2)36/h3-6,11,14,16,20H,7-10,12-13,15H2,1-2H3,(H,31,36)(H,38,39)/t16?,20-/m0/s1

InChIKey

DDGHHJARPVGZQI-FZCLLLDFSA-N

Compound name

6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	580.22023	240.6
[M+Na]+	602.20217	244.5
[M-H]-	578.20567	247.3
[M+NH4]+	597.24677	237.7
[M+K]+	618.17611	241.3
[M+H-H2O]+	562.21021	226.9
[M+HCOO]-	624.21115	242.7
[M+CH3COO]-	638.22680	243.5
[M+Na-2H]-	600.18762	233.5
[M]+	579.21240	239.2
[M]-	579.21350	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.22023

240.6

[M+Na]+

602.20217

244.5

[M-H]-

578.20567

247.3

[M+NH4]+

597.24677

237.7

[M+K]+

618.17611

241.3

[M+H-H2O]+

562.21021

226.9

[M+HCOO]-

624.21115

242.7

[M+CH3COO]-

638.22680

243.5

[M+Na-2H]-

600.18762

233.5

[M]+

579.21240

239.2

[M]-

579.21350

239.2

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

Schembl6756538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe