PubChemLite - Xanthomegnin (C30H22O12)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC

InChI

InChI=1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3

InChIKey

WICHONPZVIYWIJ-UHFFFAOYSA-N

Compound name

10-hydroxy-8-(10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl)-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione

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	230.8
[M+Na]+	597.10037	239.3
[M-H]-	573.10387	239.8
[M+NH4]+	592.14497	234.0
[M+K]+	613.07431	240.9
[M+H-H2O]+	557.10841	219.4
[M+HCOO]-	619.10935	235.2
[M+CH3COO]-	633.12500	267.0
[M+Na-2H]-	595.08582	228.5
[M]+	574.11060	238.2
[M]-	574.11170	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.11843

230.8

[M+Na]+

597.10037

239.3

[M-H]-

573.10387

239.8

[M+NH4]+

592.14497

234.0

[M+K]+

613.07431

240.9

[M+H-H2O]+

557.10841

219.4

[M+HCOO]-

619.10935

235.2

[M+CH3COO]-

633.12500

267.0

[M+Na-2H]-

595.08582

228.5

[M]+

574.11060

238.2

[M]-

574.11170

238.2

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

Xanthomegnin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe