CID 15958474

5-o-demethylpaxanthonin

Structural Information

Molecular Formula
C23H24O6
SMILES
CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4O)O)O
InChI
InChI=1S/C23H24O6/c1-10(2)11-7-13(23(3,4)9-11)17-15(25)8-16-18(21(17)28)19(26)12-5-6-14(24)20(27)22(12)29-16/h5-6,8,11,13,24-25,27-28H,1,7,9H2,2-4H3/t11-,13+/m0/s1
InChIKey
LYMUFMGSOHLCHO-WCQYABFASA-N
Compound name
2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5,6-tetrahydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.1573 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 192.3
[M+Na]+ 419.14652 203.1
[M-H]- 395.15002 198.2
[M+NH4]+ 414.19112 206.3
[M+K]+ 435.12046 198.5
[M+H-H2O]+ 379.15456 186.8
[M+HCOO]- 441.15550 205.3
[M+CH3COO]- 455.17115 219.7
[M+Na-2H]- 417.13197 191.5
[M]+ 396.15675 195.6
[M]- 396.15785 195.6
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.