CID 10336602

Chembl3357573

Structural Information

Molecular Formula
C18H16O6
SMILES
CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O)O)(C)C
InChI
InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10(20)12-14(21)8-4-5-9(19)15(22)16(8)24-17(12)13/h4-7,19-20,22H,1-3H3
InChIKey
YAEYZUNXGHROJK-UHFFFAOYSA-N
Compound name
5,9,10-trihydroxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

328.0947 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 171.4
[M+Na]+ 351.08392 185.5
[M-H]- 327.08742 177.8
[M+NH4]+ 346.12852 189.0
[M+K]+ 367.05786 182.8
[M+H-H2O]+ 311.09196 166.6
[M+HCOO]- 373.09290 187.4
[M+CH3COO]- 387.10855 184.5
[M+Na-2H]- 349.06937 177.4
[M]+ 328.09415 179.1
[M]- 328.09525 179.1
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