Forvisirvat (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]+	405.084776	190.3
[M+Na]+	427.066718	203.4
[M-H]-	403.070224	200.6
[M+NH4]+	422.111323	204.4
[M+K]+	443.040658	201.0
[M+H-H2O]+	387.074760	184.1
[M+HCOO]-	449.075701	203.3
[M+CH3COO]-	463.091351	202.4
[M+Na-2H]-	425.052166	189.6
[M]+	404.07695142	200.4
[M]-	404.07804858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.084776

190.3

[M+Na]+

427.066718

203.4

[M-H]-

403.070224

200.6

[M+NH4]+

422.111323

204.4

[M+K]+

443.040658

201.0

[M+H-H2O]+

387.074760

184.1

[M+HCOO]-

449.075701

203.3

[M+CH3COO]-

463.091351

202.4

[M+Na-2H]-

425.052166

189.6

[M]+

404.07695142

200.4

[M]-

404.07804858

200.4

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

Forvisirvat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe