PubChemLite - Vrc3828 (C23H24FN3O5S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CCC1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)/C=C/C4=CN=CC=C4)F

InChI

InChI=1S/C23H24FN3O5S/c24-21-12-18(4-5-20(21)17-7-10-33(30,31)11-8-17)27-15-19(32-23(27)29)14-26-22(28)6-3-16-2-1-9-25-13-16/h1-6,9,12-13,17,19H,7-8,10-11,14-15H2,(H,26,28)/b6-3+/t19-/m0/s1

InChIKey

XMHCMIIVUIQFEF-NAASZUNDSA-N

Compound name

(E)-N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-pyridin-3-ylprop-2-enamide

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]+	474.14934	209.6
[M+Na]+	496.13128	215.1
[M-H]-	472.13478	218.4
[M+NH4]+	491.17588	216.6
[M+K]+	512.10522	210.1
[M+H-H2O]+	456.13932	199.0
[M+HCOO]-	518.14026	219.8
[M+CH3COO]-	532.15591	231.6
[M+Na-2H]-	494.11673	206.2
[M]+	473.14151	208.0
[M]-	473.14261	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14934

209.6

[M+Na]+

496.13128

215.1

[M-H]-

472.13478

218.4

[M+NH4]+

491.17588

216.6

[M+K]+

512.10522

210.1

[M+H-H2O]+

456.13932

199.0

[M+HCOO]-

518.14026

219.8

[M+CH3COO]-

532.15591

231.6

[M+Na-2H]-

494.11673

206.2

[M]+

473.14151

208.0

[M]-

473.14261

208.0

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

Vrc3828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe