PubChemLite - Bwc0977 (C22H21FN6O5)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C=CC2=C1C(=C(C=C2)F)CCNC[C@@H]3CN(C(=O)O3)C4=CN=C5C(=N4)NC(=O)CO5

InChI

InChI=1S/C22H21FN6O5/c1-28-18(31)5-3-12-2-4-15(23)14(19(12)28)6-7-24-8-13-10-29(22(32)34-13)16-9-25-21-20(26-16)27-17(30)11-33-21/h2-5,9,13,24H,6-8,10-11H2,1H3,(H,26,27,30)/t13-/m1/s1

InChIKey

MKICNOUBIXXGPQ-CYBMUJFWSA-N

Compound name

6-[(5R)-5-[[2-(7-fluoro-1-methyl-2-oxoquinolin-8-yl)ethylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

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]+	469.16301	216.0
[M+Na]+	491.14495	224.7
[M-H]-	467.14845	220.1
[M+NH4]+	486.18955	216.9
[M+K]+	507.11889	218.9
[M+H-H2O]+	451.15299	202.5
[M+HCOO]-	513.15393	223.8
[M+CH3COO]-	527.16958	221.8
[M+Na-2H]-	489.13040	214.7
[M]+	468.15518	216.0
[M]-	468.15628	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.16301

216.0

[M+Na]+

491.14495

224.7

[M-H]-

467.14845

220.1

[M+NH4]+

486.18955

216.9

[M+K]+

507.11889

218.9

[M+H-H2O]+

451.15299

202.5

[M+HCOO]-

513.15393

223.8

[M+CH3COO]-

527.16958

221.8

[M+Na-2H]-

489.13040

214.7

[M]+

468.15518

216.0

[M]-

468.15628

216.0

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

Bwc0977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe