PubChemLite - 6''-o-malonyldaidzin (C24H22O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O

InChI

InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)

InChIKey

MTXMHWSVSZKYBT-UHFFFAOYSA-N

Compound name

3-oxo-3-[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-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]+	503.11838	211.8
[M+Na]+	525.10032	221.9
[M+NH4]+	520.14492	212.8
[M+K]+	541.07426	221.2
[M-H]-	501.10382	214.7
[M+Na-2H]-	523.08577	211.8
[M]+	502.11055	213.5
[M]-	502.11165	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.11838

211.8

[M+Na]+

525.10032

221.9

[M+NH4]+

520.14492

212.8

[M+K]+

541.07426

221.2

[M-H]-

501.10382

214.7

[M+Na-2H]-

523.08577

211.8

[M]+

502.11055

213.5

[M]-

502.11165

213.5

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

6''-o-malonyldaidzin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe