CID 129847853

1,6-dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone

Structural Information

Molecular Formula
C25H26O7
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC(=O)C(=C)C)OC)O)OC)C
InChI
InChI=1S/C25H26O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,27-28H,3,8-9H2,1-2,4-6H3
InChIKey
CTHBSTBJHULKMD-UHFFFAOYSA-N
Compound name
1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)-8-(3-methyl-2-oxobut-3-enyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.16785 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17513 202.9
[M+Na]+ 461.15707 212.1
[M-H]- 437.16057 207.2
[M+NH4]+ 456.20167 212.4
[M+K]+ 477.13101 209.5
[M+H-H2O]+ 421.16511 195.0
[M+HCOO]- 483.16605 217.5
[M+CH3COO]- 497.18170 234.2
[M+Na-2H]- 459.14252 201.2
[M]+ 438.16730 212.6
[M]- 438.16840 212.6
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.