PubChemLite - Nsc4586 (C20H20O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2[C@H]([C@@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O

InChI

InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1

InChIKey

CAYMSCGTKZIVTN-PJIJBLCYSA-N

Compound name

(3aR,9R,9aS)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-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]+	357.13326	180.2
[M+Na]+	379.11520	188.6
[M-H]-	355.11870	187.4
[M+NH4]+	374.15980	194.6
[M+K]+	395.08914	185.7
[M+H-H2O]+	339.12324	173.6
[M+HCOO]-	401.12418	195.5
[M+CH3COO]-	415.13983	212.7
[M+Na-2H]-	377.10065	181.1
[M]+	356.12543	183.1
[M]-	356.12653	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.13326

180.2

[M+Na]+

379.11520

188.6

[M-H]-

355.11870

187.4

[M+NH4]+

374.15980

194.6

[M+K]+

395.08914

185.7

[M+H-H2O]+

339.12324

173.6

[M+HCOO]-

401.12418

195.5

[M+CH3COO]-

415.13983

212.7

[M+Na-2H]-

377.10065

181.1

[M]+

356.12543

183.1

[M]-

356.12653

183.1

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

Nsc4586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe