PubChemLite - Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate (C26H34O12)

Structural Information

Molecular Formula

SMILES

CC12CC(OC(=O)C1CC(=C3C2CC(CC3C(=O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5

InChI

InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3

InChIKey

SVXOFPLAAYAGIG-UHFFFAOYSA-N

Compound name

methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

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]+	539.21228	220.7
[M+Na]+	561.19422	226.0
[M+NH4]+	556.23882	223.7
[M+K]+	577.16816	226.5
[M-H]-	537.19772	224.2
[M+Na-2H]-	559.17967	216.0
[M]+	538.20445	221.8
[M]-	538.20555	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21228

220.7

[M+Na]+

561.19422

226.0

[M+NH4]+

556.23882

223.7

[M+K]+

577.16816

226.5

[M-H]-

537.19772

224.2

[M+Na-2H]-

559.17967

216.0

[M]+

538.20445

221.8

[M]-

538.20555

221.8

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

Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1h-benzo[f]isochromene-7-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe