PubChemLite - 3,6-diglucosylapigenin (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)14-10(31)5-11-15(19(14)34)20(35)16(25(40-11)8-1-3-9(30)4-2-8)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-34,36-39H,6-7H2

InChIKey

LXJLIJWTKFLSRJ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-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]+	595.16573	230.0
[M+Na]+	617.14767	230.6
[M+NH4]+	612.19227	230.0
[M+K]+	633.12161	236.7
[M-H]-	593.15117	223.5
[M+Na-2H]-	615.13312	249.1
[M]+	594.15790	228.0
[M]-	594.15900	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

230.0

[M+Na]+

617.14767

230.6

[M+NH4]+

612.19227

230.0

[M+K]+

633.12161

236.7

[M-H]-

593.15117

223.5

[M+Na-2H]-

615.13312

249.1

[M]+

594.15790

228.0

[M]-

594.15900

228.0

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

3,6-diglucosylapigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe