CID 3032411

Xanthomegnin

Structural Information

Molecular Formula
C30H22O12
SMILES
C[C@@H]1CC2=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)C[C@H](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/t9-,10-/m1/s1
InChIKey
WICHONPZVIYWIJ-NXEZZACHSA-N
Compound name
(3R)-10-hydroxy-8-[(3R)-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

compound 2d structure
3
Annotation Hits

27
References

56
Patents

574.11115 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.