PubChemLite - Schembl7084326 (C18H21FN4O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N[C@@H]1CCN(C1)C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=NOC=C4)F

InChI

InChI=1S/C18H21FN4O6S/c1-30(25,26)21-12-4-6-22(9-12)16-3-2-13(8-15(16)19)23-10-14(29-18(23)24)11-27-17-5-7-28-20-17/h2-3,5,7-8,12,14,21H,4,6,9-11H2,1H3/t12-,14-/m1/s1

InChIKey

AGKRXCHPSCJACM-TZMCWYRMSA-N

Compound name

N-[(3R)-1-[2-fluoro-4-[(5R)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyrrolidin-3-yl]methanesulfonamide

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]+	441.12386	196.7
[M+Na]+	463.10580	204.0
[M-H]-	439.10930	207.3
[M+NH4]+	458.15040	204.8
[M+K]+	479.07974	203.3
[M+H-H2O]+	423.11384	190.0
[M+HCOO]-	485.11478	209.3
[M+CH3COO]-	499.13043	224.4
[M+Na-2H]-	461.09125	192.6
[M]+	440.11603	200.6
[M]-	440.11713	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12386

196.7

[M+Na]+

463.10580

204.0

[M-H]-

439.10930

207.3

[M+NH4]+

458.15040

204.8

[M+K]+

479.07974

203.3

[M+H-H2O]+

423.11384

190.0

[M+HCOO]-

485.11478

209.3

[M+CH3COO]-

499.13043

224.4

[M+Na-2H]-

461.09125

192.6

[M]+

440.11603

200.6

[M]-

440.11713

200.6

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

Schembl7084326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe