PubChemLite - N-[[(5s)-3-[4-(benzotriazol-1-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]-5-hydroxy-3-(2-hydroxyethyl)pentanethioamide (C23H26FN5O4S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC(=C(C=C2)N3C4=CC=CC=C4N=N3)F)CNC(=S)CC(CCO)CCO

InChI

InChI=1S/C23H26FN5O4S/c24-18-12-16(5-6-20(18)29-21-4-2-1-3-19(21)26-27-29)28-14-17(33-23(28)32)13-25-22(34)11-15(7-9-30)8-10-31/h1-6,12,15,17,30-31H,7-11,13-14H2,(H,25,34)/t17-/m0/s1

InChIKey

OTHQRPFVQVRENZ-KRWDZBQOSA-N

Compound name

N-[[(5S)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-hydroxy-3-(2-hydroxyethyl)pentanethioamide

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]+	488.17623	212.3
[M+Na]+	510.15817	218.8
[M-H]-	486.16167	215.7
[M+NH4]+	505.20277	216.6
[M+K]+	526.13211	213.0
[M+H-H2O]+	470.16621	202.9
[M+HCOO]-	532.16715	220.5
[M+CH3COO]-	546.18280	218.4
[M+Na-2H]-	508.14362	207.2
[M]+	487.16840	216.0
[M]-	487.16950	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17623

212.3

[M+Na]+

510.15817

218.8

[M-H]-

486.16167

215.7

[M+NH4]+

505.20277

216.6

[M+K]+

526.13211

213.0

[M+H-H2O]+

470.16621

202.9

[M+HCOO]-

532.16715

220.5

[M+CH3COO]-

546.18280

218.4

[M+Na-2H]-

508.14362

207.2

[M]+

487.16840

216.0

[M]-

487.16950

216.0

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

N-[[(5s)-3-[4-(benzotriazol-1-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]-5-hydroxy-3-(2-hydroxyethyl)pentanethioamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe