PubChemLite - Biochanin a 7-(6-malonylglucoside) (C25H24O13)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(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)

InChIKey

VRCBYTZZZFFKEN-UHFFFAOYSA-N

Compound name

3-oxo-3-[[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	218.4
[M+Na]+	555.11092	228.1
[M+NH4]+	550.15552	218.7
[M+K]+	571.08486	228.0
[M-H]-	531.11442	220.9
[M+Na-2H]-	553.09637	217.6
[M]+	532.12115	219.9
[M]-	532.12225	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.12898

218.4

[M+Na]+

555.11092

228.1

[M+NH4]+

550.15552

218.7

[M+K]+

571.08486

228.0

[M-H]-

531.11442

220.9

[M+Na-2H]-

553.09637

217.6

[M]+

532.12115

219.9

[M]-

532.12225

219.9

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

Biochanin a 7-(6-malonylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe