PubChemLite - Vernodalin (C19H20O7)

Structural Information

Molecular Formula

SMILES

C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO

InChI

InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1

InChIKey

ZSXNBLOPYIJLQV-WSVVRNJXSA-N

Compound name

[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

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]+	361.12818	177.2
[M+Na]+	383.11012	183.7
[M-H]-	359.11362	181.4
[M+NH4]+	378.15472	192.2
[M+K]+	399.08406	181.3
[M+H-H2O]+	343.11816	173.7
[M+HCOO]-	405.11910	186.8
[M+CH3COO]-	419.13475	215.4
[M+Na-2H]-	381.09557	175.8
[M]+	360.12035	176.5
[M]-	360.12145	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12818

177.2

[M+Na]+

383.11012

183.7

[M-H]-

359.11362

181.4

[M+NH4]+

378.15472

192.2

[M+K]+

399.08406

181.3

[M+H-H2O]+

343.11816

173.7

[M+HCOO]-

405.11910

186.8

[M+CH3COO]-

419.13475

215.4

[M+Na-2H]-

381.09557

175.8

[M]+

360.12035

176.5

[M]-

360.12145

176.5

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

Vernodalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe