PubChemLite - Dihydromorelloflavone (C30H22O11)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O

InChI

InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2

InChIKey

IMIXFUXOSFSXPC-UHFFFAOYSA-N

Compound name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-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]+	559.12348	232.7
[M+Na]+	581.10542	238.6
[M-H]-	557.10892	240.7
[M+NH4]+	576.15002	231.0
[M+K]+	597.07936	238.5
[M+H-H2O]+	541.11346	220.8
[M+HCOO]-	603.11440	235.9
[M+CH3COO]-	617.13005	237.0
[M+Na-2H]-	579.09087	229.9
[M]+	558.11565	232.7
[M]-	558.11675	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.12348

232.7

[M+Na]+

581.10542

238.6

[M-H]-

557.10892

240.7

[M+NH4]+

576.15002

231.0

[M+K]+

597.07936

238.5

[M+H-H2O]+

541.11346

220.8

[M+HCOO]-

603.11440

235.9

[M+CH3COO]-

617.13005

237.0

[M+Na-2H]-

579.09087

229.9

[M]+

558.11565

232.7

[M]-

558.11675

232.7

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

Dihydromorelloflavone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe