PubChemLite - Chembl510563 (C30H22O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)C(C(O5)C6=CC(=C(C=C6)O)O)O)O

InChI

InChI=1S/C30H22O12/c31-13-4-1-11(2-5-13)28-24(25(38)21-17(35)8-14(32)9-20(21)41-28)22-18(36)10-19(37)23-26(39)27(40)29(42-30(22)23)12-3-6-15(33)16(34)7-12/h1-10,24,27-29,31-37,40H

InChIKey

SNFOQVRNAHJPMU-UHFFFAOYSA-N

Compound name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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]+	575.11843	230.2
[M+Na]+	597.10037	237.3
[M-H]-	573.10387	227.6
[M+NH4]+	592.14497	233.1
[M+K]+	613.07431	230.7
[M+H-H2O]+	557.10841	219.9
[M+HCOO]-	619.10935	235.2
[M+CH3COO]-	633.12500	239.3
[M+Na-2H]-	595.08582	252.1
[M]+	574.11060	247.7
[M]-	574.11170	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.11843

230.2

[M+Na]+

597.10037

237.3

[M-H]-

573.10387

227.6

[M+NH4]+

592.14497

233.1

[M+K]+

613.07431

230.7

[M+H-H2O]+

557.10841

219.9

[M+HCOO]-

619.10935

235.2

[M+CH3COO]-

633.12500

239.3

[M+Na-2H]-

595.08582

252.1

[M]+

574.11060

247.7

[M]-

574.11170

247.7

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

Chembl510563

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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