CID 11509473

Smeathxanthone a

Structural Information

Molecular Formula
C23H24O6
SMILES
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)/C)C
InChI
InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3/b13-7+
InChIKey
TWEXJIOSYZXWGT-NTUHNPAUSA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

396.1573 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 194.7
[M+Na]+ 419.14652 203.6
[M-H]- 395.15002 196.4
[M+NH4]+ 414.19112 204.7
[M+K]+ 435.12046 198.8
[M+H-H2O]+ 379.15456 187.6
[M+HCOO]- 441.15550 207.7
[M+CH3COO]- 455.17115 219.6
[M+Na-2H]- 417.13197 194.6
[M]+ 396.15675 199.6
[M]- 396.15785 199.6
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

patents stripe