PubChemLite - Biochanin a 7-o-(6-o-malonyl-beta-d-glucoside) (C25H24O13)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O

InChI

InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1

InChIKey

VRCBYTZZZFFKEN-RBZNUJCTSA-N

Compound name

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

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]+	533.12898	216.6
[M+Na]+	555.11092	220.3
[M-H]-	531.11442	222.4
[M+NH4]+	550.15552	216.0
[M+K]+	571.08486	223.3
[M+H-H2O]+	515.11896	206.1
[M+HCOO]-	577.11990	224.4
[M+CH3COO]-	591.13555	242.4
[M+Na-2H]-	553.09637	214.6
[M]+	532.12115	222.7
[M]-	532.12225	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12898

216.6

[M+Na]+

555.11092

220.3

[M-H]-

531.11442

222.4

[M+NH4]+

550.15552

216.0

[M+K]+

571.08486

223.3

[M+H-H2O]+

515.11896

206.1

[M+HCOO]-

577.11990

224.4

[M+CH3COO]-

591.13555

242.4

[M+Na-2H]-

553.09637

214.6

[M]+

532.12115

222.7

[M]-

532.12225

222.7

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

Biochanin a 7-o-(6-o-malonyl-beta-d-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe