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]+	595.165726	231.3
[M+Na]+	617.147668	235.5
[M-H]-	593.151174	226.7
[M+NH4]+	612.192273	232.9
[M+K]+	633.121608	232.4
[M+H-H2O]+	577.155710	224.5
[M+HCOO]-	639.156651	234.9
[M+CH3COO]-	653.172301	239.0
[M+Na-2H]-	615.133116	255.3
[M]+	594.15790142	241.2
[M]-	594.15899858	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.165726

231.3

[M+Na]+

617.147668

235.5

[M-H]-

593.151174

226.7

[M+NH4]+

612.192273

232.9

[M+K]+

633.121608

232.4

[M+H-H2O]+

577.155710

224.5

[M+HCOO]-

639.156651

234.9

[M+CH3COO]-

653.172301

239.0

[M+Na-2H]-

615.133116

255.3

[M]+

594.15790142

241.2

[M]-

594.15899858

241.2

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