PubChemLite - 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6-dimethoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (C23H24O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C23H24O13/c1-32-21-12(35-23-19(31)18(30)15(27)13(7-24)36-23)6-11-14(16(21)28)17(29)22(33-2)20(34-11)8-3-4-9(25)10(26)5-8/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15-,18+,19-,23-/m1/s1

InChIKey

FIBYVUGPMHIWTD-RODNGKRTSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-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	215.1
[M+Na]+	531.11092	221.2
[M-H]-	507.11442	219.6
[M+NH4]+	526.15552	215.3
[M+K]+	547.08486	223.5
[M+H-H2O]+	491.11896	205.0
[M+HCOO]-	553.11990	221.8
[M+CH3COO]-	567.13555	238.0
[M+Na-2H]-	529.09637	213.1
[M]+	508.12115	221.3
[M]-	508.12225	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12898

215.1

[M+Na]+

531.11092

221.2

[M-H]-

507.11442

219.6

[M+NH4]+

526.15552

215.3

[M+K]+

547.08486

223.5

[M+H-H2O]+

491.11896

205.0

[M+HCOO]-

553.11990

221.8

[M+CH3COO]-

567.13555

238.0

[M+Na-2H]-

529.09637

213.1

[M]+

508.12115

221.3

[M]-

508.12225

221.3

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6-dimethoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe