PubChemLite - Daidzein 4',7-diglucoside (C27H30O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2

InChIKey

VWEWSCDQMVNOJP-UHFFFAOYSA-N

Compound name

7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	579.17088	232.6
[M+Na]+	601.15282	233.2
[M+NH4]+	596.19742	232.3
[M+K]+	617.12676	238.5
[M-H]-	577.15632	225.9
[M+Na-2H]-	599.13827	250.7
[M]+	578.16305	230.4
[M]-	578.16415	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

232.6

[M+Na]+

601.15282

233.2

[M+NH4]+

596.19742

232.3

[M+K]+

617.12676

238.5

[M-H]-

577.15632

225.9

[M+Na-2H]-

599.13827

250.7

[M]+

578.16305

230.4

[M]-

578.16415

230.4

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

Daidzein 4',7-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe