PubChemLite - Sotetsuflavone (C31H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O

InChI

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

InChIKey

OIFVLHZEBAXHPM-UHFFFAOYSA-N

Compound name

8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-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	234.8
[M+Na]+	575.09487	245.0
[M-H]-	551.09837	246.7
[M+NH4]+	570.13947	234.8
[M+K]+	591.06881	244.4
[M+H-H2O]+	535.10291	221.2
[M+HCOO]-	597.10385	247.0
[M+CH3COO]-	611.11950	241.8
[M+Na-2H]-	573.08032	235.9
[M]+	552.10510	242.3
[M]-	552.10620	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11293

234.8

[M+Na]+

575.09487

245.0

[M-H]-

551.09837

246.7

[M+NH4]+

570.13947

234.8

[M+K]+

591.06881

244.4

[M+H-H2O]+

535.10291

221.2

[M+HCOO]-

597.10385

247.0

[M+CH3COO]-

611.11950

241.8

[M+Na-2H]-

573.08032

235.9

[M]+

552.10510

242.3

[M]-

552.10620

242.3

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

Sotetsuflavone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe