PubChemLite - Formononetin 7-o-glucoside-6''-o-malonate (C25H24O12)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=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

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)/t18-,22-,23+,24-,25-/m1/s1

InChIKey

RDTAGQKYPGLCBK-GOZZSVHWSA-N

Compound name

3-oxo-3-[[(2R,3S,4S,5R,6S)-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	214.1
[M+Na]+	539.11602	218.1
[M-H]-	515.11952	220.9
[M+NH4]+	534.16062	214.8
[M+K]+	555.08996	220.4
[M+H-H2O]+	499.12406	203.6
[M+HCOO]-	561.12500	223.4
[M+CH3COO]-	575.14065	239.7
[M+Na-2H]-	537.10147	212.8
[M]+	516.12625	220.0
[M]-	516.12735	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13408

214.1

[M+Na]+

539.11602

218.1

[M-H]-

515.11952

220.9

[M+NH4]+

534.16062

214.8

[M+K]+

555.08996

220.4

[M+H-H2O]+

499.12406

203.6

[M+HCOO]-

561.12500

223.4

[M+CH3COO]-

575.14065

239.7

[M+Na-2H]-

537.10147

212.8

[M]+

516.12625

220.0

[M]-

516.12735

220.0

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

Formononetin 7-o-glucoside-6''-o-malonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe