PubChemLite - Tortoside a (C28H36O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC

InChI

InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3

InChIKey

WEKCEGQSIIQPAQ-UHFFFAOYSA-N

Compound name

2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	581.22288	233.5
[M+Na]+	603.20482	240.6
[M+NH4]+	598.24942	234.7
[M+K]+	619.17876	244.6
[M-H]-	579.20832	239.0
[M+Na-2H]-	601.19027	249.0
[M]+	580.21505	235.5
[M]-	580.21615	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.22288

233.5

[M+Na]+

603.20482

240.6

[M+NH4]+

598.24942

234.7

[M+K]+

619.17876

244.6

[M-H]-

579.20832

239.0

[M+Na-2H]-

601.19027

249.0

[M]+

580.21505

235.5

[M]-

580.21615

235.5

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

Tortoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe