PubChemLite - [6-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (C28H24O17)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O

InChI

InChI=1S/C28H24O17/c29-11-5-10(6-16-18(11)22(37)24(39)26(44-16)8-1-12(30)19(34)13(31)2-8)43-28-25(40)23(38)21(36)17(45-28)7-42-27(41)9-3-14(32)20(35)15(33)4-9/h1-6,17,21,23,25,28-36,38-40H,7H2

InChIKey

MZDFJFBTVPXCAQ-UHFFFAOYSA-N

Compound name

[6-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	633.10868	233.7
[M+Na]+	655.09062	235.8
[M+NH4]+	650.13522	234.9
[M+K]+	671.06456	240.7
[M-H]-	631.09412	228.9
[M+Na-2H]-	653.07607	254.4
[M]+	632.10085	233.0
[M]-	632.10195	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.10868

233.7

[M+Na]+

655.09062

235.8

[M+NH4]+

650.13522

234.9

[M+K]+

671.06456

240.7

[M-H]-

631.09412

228.9

[M+Na-2H]-

653.07607

254.4

[M]+

632.10085

233.0

[M]-

632.10195

233.0

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

[6-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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