PubChemLite - Ns00116857 (C28H30O13)

Structural Information

Molecular Formula

SMILES

CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)O)O)O

InChI

InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3

InChIKey

CYOJPLOJEPTJMM-UHFFFAOYSA-N

Compound name

9-(3,4-dihydroxy-5-methoxyphenyl)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-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]+	575.17592	238.4
[M+Na]+	597.15786	238.3
[M-H]-	573.16136	234.0
[M+NH4]+	592.20246	239.5
[M+K]+	613.13180	248.1
[M+H-H2O]+	557.16590	237.5
[M+HCOO]-	619.16684	241.2
[M+CH3COO]-	633.18249	245.1
[M+Na-2H]-	595.14331	254.2
[M]+	574.16809	244.8
[M]-	574.16919	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17592

238.4

[M+Na]+

597.15786

238.3

[M-H]-

573.16136

234.0

[M+NH4]+

592.20246

239.5

[M+K]+

613.13180

248.1

[M+H-H2O]+

557.16590

237.5

[M+HCOO]-

619.16684

241.2

[M+CH3COO]-

633.18249

245.1

[M+Na-2H]-

595.14331

254.2

[M]+

574.16809

244.8

[M]-

574.16919

244.8

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

Ns00116857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe