PubChemLite - Forvisirvat (usan) (C19H17ClN2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(C=C(C(=C3O2)Cl)C4=NN=C(O4)C)OC)OC

InChI

InChI=1S/C19H17ClN2O6/c1-8-5-10(23)6-13(26-4)19(8)17(24)14-12(25-3)7-11(15(20)16(14)28-19)18-22-21-9(2)27-18/h6-8H,5H2,1-4H3/t8-,19+/m1/s1

InChIKey

MIHSWFYCAJWPIS-YLVJLNSGSA-N

Compound name

(2S,5'R)-7-chloro-3',4-dimethoxy-5'-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

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]+	405.08478	190.3
[M+Na]+	427.06672	203.4
[M-H]-	403.07022	200.6
[M+NH4]+	422.11132	204.4
[M+K]+	443.04066	201.0
[M+H-H2O]+	387.07476	184.1
[M+HCOO]-	449.07570	203.3
[M+CH3COO]-	463.09135	202.4
[M+Na-2H]-	425.05217	189.6
[M]+	404.07695	200.4
[M]-	404.07805	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.08478

190.3

[M+Na]+

427.06672

203.4

[M-H]-

403.07022

200.6

[M+NH4]+

422.11132

204.4

[M+K]+

443.04066

201.0

[M+H-H2O]+

387.07476

184.1

[M+HCOO]-

449.07570

203.3

[M+CH3COO]-

463.09135

202.4

[M+Na-2H]-

425.05217

189.6

[M]+

404.07695

200.4

[M]-

404.07805

200.4

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

Forvisirvat (usan)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe