PubChemLite - Formononetin 7-(6''-malonylglucoside) (C25H24O12)

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)O)O)O)O

InChI

InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)

InChIKey

RDTAGQKYPGLCBK-UHFFFAOYSA-N

Compound name

3-oxo-3-[[3,4,5-trihydroxy-6-[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]+	517.13408	215.5
[M+Na]+	539.11602	225.9
[M+NH4]+	534.16062	216.7
[M+K]+	555.08996	224.8
[M-H]-	515.11952	218.9
[M+Na-2H]-	537.10147	215.9
[M]+	516.12625	217.4
[M]-	516.12735	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13408

215.5

[M+Na]+

539.11602

225.9

[M+NH4]+

534.16062

216.7

[M+K]+

555.08996

224.8

[M-H]-

515.11952

218.9

[M+Na-2H]-

537.10147

215.9

[M]+

516.12625

217.4

[M]-

516.12735

217.4

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

Formononetin 7-(6''-malonylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe