PubChemLite - Demethyltorosaflavone c (C21H14O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2C1C3=C(O2)C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O

InChI

InChI=1S/C21H14O8/c1-7-15-17-14(29-21(15)20(27)18(7)25)6-13-16(19(17)26)11(24)5-12(28-13)8-2-3-9(22)10(23)4-8/h2-6,15,21-23,25-26H,1H3

InChIKey

VILOWVUOQBNWPP-UHFFFAOYSA-N

Compound name

5-(3,4-dihydroxyphenyl)-9,13-dihydroxy-12-methyl-4,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,5,8,12-pentaene-7,14-dione

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]+	395.07616	185.9
[M+Na]+	417.05810	197.9
[M-H]-	393.06160	194.5
[M+NH4]+	412.10270	199.3
[M+K]+	433.03204	195.4
[M+H-H2O]+	377.06614	182.0
[M+HCOO]-	439.06708	200.3
[M+CH3COO]-	453.08273	197.4
[M+Na-2H]-	415.04355	186.4
[M]+	394.06833	192.5
[M]-	394.06943	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.07616

185.9

[M+Na]+

417.05810

197.9

[M-H]-

393.06160

194.5

[M+NH4]+

412.10270

199.3

[M+K]+

433.03204

195.4

[M+H-H2O]+

377.06614

182.0

[M+HCOO]-

439.06708

200.3

[M+CH3COO]-

453.08273

197.4

[M+Na-2H]-

415.04355

186.4

[M]+

394.06833

192.5

[M]-

394.06943

192.5

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

Demethyltorosaflavone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe