PubChemLite - 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (C23H24O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3

InChIKey

XZGXHUKLGCOGII-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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]+	509.12898	216.6
[M+Na]+	531.11092	227.3
[M+NH4]+	526.15552	217.4
[M+K]+	547.08486	227.2
[M-H]-	507.11442	219.4
[M+Na-2H]-	529.09637	215.0
[M]+	508.12115	218.5
[M]-	508.12225	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12898

216.6

[M+Na]+

531.11092

227.3

[M+NH4]+

526.15552

217.4

[M+K]+

547.08486

227.2

[M-H]-

507.11442

219.4

[M+Na-2H]-

529.09637

215.0

[M]+

508.12115

218.5

[M]-

508.12225

218.5

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

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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