PubChemLite - Vrc3125 (C22H21FN4O5)

Structural Information

Molecular Formula

SMILES

CO/N=C/C1=CC=C(C=C1)/C=C/C(=O)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)C(=O)N)F

InChI

InChI=1S/C22H21FN4O5/c1-31-26-11-15-4-2-14(3-5-15)6-9-20(28)25-12-17-13-27(22(30)32-17)16-7-8-18(21(24)29)19(23)10-16/h2-11,17H,12-13H2,1H3,(H2,24,29)(H,25,28)/b9-6+,26-11+/t17-/m0/s1

InChIKey

PBDGXOXHGPDSMA-IXBCOFAQSA-N

Compound name

2-fluoro-4-[(5S)-5-[[[(E)-3-[4-[(E)-methoxyiminomethyl]phenyl]prop-2-enoyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzamide

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]+	441.15688	204.8
[M+Na]+	463.13882	209.6
[M-H]-	439.14232	213.5
[M+NH4]+	458.18342	212.1
[M+K]+	479.11276	206.3
[M+H-H2O]+	423.14686	193.4
[M+HCOO]-	485.14780	226.1
[M+CH3COO]-	499.16345	238.3
[M+Na-2H]-	461.12427	202.3
[M]+	440.14905	204.9
[M]-	440.15015	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15688

204.8

[M+Na]+

463.13882

209.6

[M-H]-

439.14232

213.5

[M+NH4]+

458.18342

212.1

[M+K]+

479.11276

206.3

[M+H-H2O]+

423.14686

193.4

[M+HCOO]-

485.14780

226.1

[M+CH3COO]-

499.16345

238.3

[M+Na-2H]-

461.12427

202.3

[M]+

440.14905

204.9

[M]-

440.15015

204.9

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

Vrc3125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe