PubChemLite - Biochanin a 7-(6-methylmalonylglucoside) (C26H26O13)

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)OC)O)O)O

InChI

InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3

InChIKey

QYBKKYHYZHUTOL-UHFFFAOYSA-N

Compound name

1-O-methyl 3-O-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

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]+	547.14458	220.8
[M+Na]+	569.12652	224.7
[M-H]-	545.13002	227.8
[M+NH4]+	564.17112	220.4
[M+K]+	585.10046	228.2
[M+H-H2O]+	529.13456	210.0
[M+HCOO]-	591.13550	229.8
[M+CH3COO]-	605.15115	246.1
[M+Na-2H]-	567.11197	218.8
[M]+	546.13675	228.8
[M]-	546.13785	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14458

220.8

[M+Na]+

569.12652

224.7

[M-H]-

545.13002

227.8

[M+NH4]+

564.17112

220.4

[M+K]+

585.10046

228.2

[M+H-H2O]+

529.13456

210.0

[M+HCOO]-

591.13550

229.8

[M+CH3COO]-

605.15115

246.1

[M+Na-2H]-

567.11197

218.8

[M]+

546.13675

228.8

[M]-

546.13785

228.8

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-methylmalonylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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