CID 177751

Graveolone

Structural Information

Molecular Formula
C14H12O4
SMILES
CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
InChI
InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3
InChIKey
WEDGVCZUPFZNDE-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

244.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 148.2
[M+Na]+ 267.06278 159.6
[M-H]- 243.06628 156.0
[M+NH4]+ 262.10738 167.6
[M+K]+ 283.03672 158.8
[M+H-H2O]+ 227.07082 141.9
[M+HCOO]- 289.07176 167.1
[M+CH3COO]- 303.08741 162.4
[M+Na-2H]- 265.04823 158.1
[M]+ 244.07301 152.1
[M]- 244.07411 152.1
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