PubChemLite - Chembl452635 (C29H22O12)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)OC4=CC=CC=C4)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

InChI

InChI=1S/C29H22O12/c30-19-12-17(38-28(36)15-10-20(31)26(35)21(32)11-15)13-25-18(19)6-7-24(40-25)14-8-22(33)27(23(34)9-14)41-29(37)39-16-4-2-1-3-5-16/h1-5,8-13,24,30-35H,6-7H2

InChIKey

VLAANOKIZGGKIT-UHFFFAOYSA-N

Compound name

[2-(3,5-dihydroxy-4-phenoxycarbonyloxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

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]+	563.11843	225.4
[M+Na]+	585.10037	228.5
[M-H]-	561.10387	232.4
[M+NH4]+	580.14497	223.7
[M+K]+	601.07431	229.7
[M+H-H2O]+	545.10841	213.5
[M+HCOO]-	607.10935	233.2
[M+CH3COO]-	621.12500	244.5
[M+Na-2H]-	583.08582	223.2
[M]+	562.11060	227.9
[M]-	562.11170	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.11843

225.4

[M+Na]+

585.10037

228.5

[M-H]-

561.10387

232.4

[M+NH4]+

580.14497

223.7

[M+K]+

601.07431

229.7

[M+H-H2O]+

545.10841

213.5

[M+HCOO]-

607.10935

233.2

[M+CH3COO]-

621.12500

244.5

[M+Na-2H]-

583.08582

223.2

[M]+

562.11060

227.9

[M]-

562.11170

227.9

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

Chembl452635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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