CID 5495920

1,3,7-trihydroxy-2-(3-methylbut-2-enyl)-xanthone

Structural Information

Molecular Formula
C18H16O5
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C
InChI
InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
InChIKey
FLWKTILHZPCXDW-UHFFFAOYSA-N
Compound name
1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

14
Patents

312.09976 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 169.3
[M+Na]+ 335.08898 180.5
[M-H]- 311.09248 173.0
[M+NH4]+ 330.13358 183.6
[M+K]+ 351.06292 176.3
[M+H-H2O]+ 295.09702 162.7
[M+HCOO]- 357.09796 186.4
[M+CH3COO]- 371.11361 203.3
[M+Na-2H]- 333.07443 174.1
[M]+ 312.09921 174.0
[M]- 312.10031 174.0
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