PubChemLite - Formononetin 7-(6''-methylmalonylglucoside) (C26H26O12)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)OC)O)O)O

InChI

InChI=1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3

InChIKey

DQNRUSGVMUYAHO-UHFFFAOYSA-N

Compound name

1-O-methyl 3-O-[[3,4,5-trihydroxy-6-[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]+	531.14974	218.5
[M+Na]+	553.13168	222.5
[M-H]-	529.13518	226.5
[M+NH4]+	548.17628	219.4
[M+K]+	569.10562	225.4
[M+H-H2O]+	513.13972	207.6
[M+HCOO]-	575.14066	229.0
[M+CH3COO]-	589.15631	243.6
[M+Na-2H]-	551.11713	217.1
[M]+	530.14191	226.2
[M]-	530.14301	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.14974

218.5

[M+Na]+

553.13168

222.5

[M-H]-

529.13518

226.5

[M+NH4]+

548.17628

219.4

[M+K]+

569.10562

225.4

[M+H-H2O]+

513.13972

207.6

[M+HCOO]-

575.14066

229.0

[M+CH3COO]-

589.15631

243.6

[M+Na-2H]-

551.11713

217.1

[M]+

530.14191

226.2

[M]-

530.14301

226.2

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

Formononetin 7-(6''-methylmalonylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe