PubChemLite - Chembl134845 (C18H18FN3O6)

Structural Information

Molecular Formula

SMILES

CC1=NO[N+](=C1OC[C@H]2CN(C(=O)O2)C3=CC(=C(C=C3)C4=CCOCC4)F)[O-]

InChI

InChI=1S/C18H18FN3O6/c1-11-17(22(24)28-20-11)26-10-14-9-21(18(23)27-14)13-2-3-15(16(19)8-13)12-4-6-25-7-5-12/h2-4,8,14H,5-7,9-10H2,1H3/t14-/m1/s1

InChIKey

JGPAFRNIZOLSSS-CQSZACIVSA-N

Compound name

(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-5-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)oxymethyl]-1,3-oxazolidin-2-one

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]+	392.12523	189.9
[M+Na]+	414.10717	196.4
[M-H]-	390.11067	198.8
[M+NH4]+	409.15177	194.9
[M+K]+	430.08111	190.8
[M+H-H2O]+	374.11521	184.3
[M+HCOO]-	436.11615	203.3
[M+CH3COO]-	450.13180	208.4
[M+Na-2H]-	412.09262	189.9
[M]+	391.11740	189.1
[M]-	391.11850	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.12523

189.9

[M+Na]+

414.10717

196.4

[M-H]-

390.11067

198.8

[M+NH4]+

409.15177

194.9

[M+K]+

430.08111

190.8

[M+H-H2O]+

374.11521

184.3

[M+HCOO]-

436.11615

203.3

[M+CH3COO]-

450.13180

208.4

[M+Na-2H]-

412.09262

189.9

[M]+

391.11740

189.1

[M]-

391.11850

189.1

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

Chembl134845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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