Malonyldaidzin (C24H22O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](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)/t17-,21-,22+,23-,24-/m1/s1

InChIKey

MTXMHWSVSZKYBT-ASDZUOGYSA-N

Compound name

3-oxo-3-[[(2R,3S,4S,5R,6S)-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]+	503.118376	210.1
[M+Na]+	525.100318	214.1
[M-H]-	501.103824	215.8
[M+NH4]+	520.144923	210.7
[M+K]+	541.074258	215.9
[M+H-H2O]+	485.108360	200.0
[M+HCOO]-	547.109301	218.3
[M+CH3COO]-	561.124951	235.4
[M+Na-2H]-	523.085766	208.9
[M]+	502.11055142	214.1
[M]-	502.11164858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.118376

210.1

[M+Na]+

525.100318

214.1

[M-H]-

501.103824

215.8

[M+NH4]+

520.144923

210.7

[M+K]+

541.074258

215.9

[M+H-H2O]+

485.108360

200.0

[M+HCOO]-

547.109301

218.3

[M+CH3COO]-

561.124951

235.4

[M+Na-2H]-

523.085766

208.9

[M]+

502.11055142

214.1

[M]-

502.11164858

214.1

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

Malonyldaidzin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe