PubChemLite - Ochnaflavone-7""-o-methyl ether (C31H20O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

InChI

InChI=1S/C31H20O10/c1-38-19-11-22(35)31-23(36)13-25(40-29(31)12-19)15-2-5-18(6-3-15)39-27-8-16(4-7-20(27)33)26-14-24(37)30-21(34)9-17(32)10-28(30)41-26/h2-14,32-35H,1H3

InChIKey

PMCJZCZORABGEL-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[4-hydroxy-3-[4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]phenyl]chromen-4-one

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]+	553.11293	233.5
[M+Na]+	575.09487	243.5
[M-H]-	551.09837	246.3
[M+NH4]+	570.13947	233.9
[M+K]+	591.06881	243.2
[M+H-H2O]+	535.10291	219.6
[M+HCOO]-	597.10385	247.3
[M+CH3COO]-	611.11950	240.9
[M+Na-2H]-	573.08032	235.7
[M]+	552.10510	242.0
[M]-	552.10620	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11293

233.5

[M+Na]+

575.09487

243.5

[M-H]-

551.09837

246.3

[M+NH4]+

570.13947

233.9

[M+K]+

591.06881

243.2

[M+H-H2O]+

535.10291

219.6

[M+HCOO]-

597.10385

247.3

[M+CH3COO]-

611.11950

240.9

[M+Na-2H]-

573.08032

235.7

[M]+

552.10510

242.0

[M]-

552.10620

242.0

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

Ochnaflavone-7""-o-methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe