PubChemLite - Vrc3811 (C24H25FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=C(C=C1)C(=O)NC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)C4CCS(=O)CC4)F

InChI

InChI=1S/C24H25FN2O6S/c1-15(28)32-19-5-2-17(3-6-19)23(29)26-13-20-14-27(24(30)33-20)18-4-7-21(22(25)12-18)16-8-10-34(31)11-9-16/h2-7,12,16,20H,8-11,13-14H2,1H3,(H,26,29)/t16?,20-,34?/m0/s1

InChIKey

LFAURCBFLXNCBB-JTAUPOEGSA-N

Compound name

[4-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl]phenyl] acetate

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]+	489.14900	214.0
[M+Na]+	511.13094	217.8
[M-H]-	487.13444	224.0
[M+NH4]+	506.17554	219.7
[M+K]+	527.10488	214.5
[M+H-H2O]+	471.13898	203.8
[M+HCOO]-	533.13992	224.0
[M+CH3COO]-	547.15557	237.5
[M+Na-2H]-	509.11639	207.5
[M]+	488.14117	213.7
[M]-	488.14227	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.14900

214.0

[M+Na]+

511.13094

217.8

[M-H]-

487.13444

224.0

[M+NH4]+

506.17554

219.7

[M+K]+

527.10488

214.5

[M+H-H2O]+

471.13898

203.8

[M+HCOO]-

533.13992

224.0

[M+CH3COO]-

547.15557

237.5

[M+Na-2H]-

509.11639

207.5

[M]+

488.14117

213.7

[M]-

488.14227

213.7

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

Vrc3811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe