CID 5983661

Robustone

Structural Information

Molecular Formula
C21H16O6
SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C
InChI
InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3
InChIKey
KGSSUTVUTPLSQW-UHFFFAOYSA-N
Compound name
7-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

811
Patents

364.0947 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10198 182.4
[M+Na]+ 387.08392 194.2
[M-H]- 363.08742 194.4
[M+NH4]+ 382.12852 195.9
[M+K]+ 403.05786 194.3
[M+H-H2O]+ 347.09196 175.3
[M+HCOO]- 409.09290 196.9
[M+CH3COO]- 423.10855 194.7
[M+Na-2H]- 385.06937 189.1
[M]+ 364.09415 189.2
[M]- 364.09525 189.2
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