PubChemLite - Chembl131817 (C20H19FN2O5)

Structural Information

Molecular Formula

SMILES

C1COCC=C1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)COC4=CC=CC=[N+]4[O-])F

InChI

InChI=1S/C20H19FN2O5/c21-18-11-15(4-5-17(18)14-6-9-26-10-7-14)22-12-16(28-20(22)24)13-27-19-3-1-2-8-23(19)25/h1-6,8,11,16H,7,9-10,12-13H2/t16-/m1/s1

InChIKey

XBIINEOVXHXMDJ-MRXNPFEDSA-N

Compound name

(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-5-[(1-oxidopyridin-1-ium-2-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]+	387.13508	191.2
[M+Na]+	409.11702	196.4
[M-H]-	385.12052	199.7
[M+NH4]+	404.16162	196.9
[M+K]+	425.09096	188.8
[M+H-H2O]+	369.12506	183.9
[M+HCOO]-	431.12600	205.2
[M+CH3COO]-	445.14165	207.6
[M+Na-2H]-	407.10247	192.8
[M]+	386.12725	187.4
[M]-	386.12835	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.13508

191.2

[M+Na]+

409.11702

196.4

[M-H]-

385.12052

199.7

[M+NH4]+

404.16162

196.9

[M+K]+

425.09096

188.8

[M+H-H2O]+

369.12506

183.9

[M+HCOO]-

431.12600

205.2

[M+CH3COO]-

445.14165

207.6

[M+Na-2H]-

407.10247

192.8

[M]+

386.12725

187.4

[M]-

386.12835

187.4

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

Chembl131817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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