CID 155801767

(3r)-5,6,7-trihydroxy-3-isopropyl-3-methylisochroman-1-one

Structural Information

Molecular Formula
C13H16O5
SMILES
CC(C)[C@]1(CC2=C(C(=C(C=C2C(=O)O1)O)O)O)C
InChI
InChI=1S/C13H16O5/c1-6(2)13(3)5-8-7(12(17)18-13)4-9(14)11(16)10(8)15/h4,6,14-16H,5H2,1-3H3/t13-/m1/s1
InChIKey
IVVAJCHUJFIRPA-CYBMUJFWSA-N
Compound name
(3R)-5,6,7-trihydroxy-3-methyl-3-propan-2-yl-4H-isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

252.09978 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.107056 153.1
[M+Na]+ 275.088998 162.3
[M-H]- 251.092504 155.3
[M+NH4]+ 270.133603 170.8
[M+K]+ 291.062938 160.7
[M+H-H2O]+ 235.097040 148.9
[M+HCOO]- 297.097981 168.0
[M+CH3COO]- 311.113631 190.7
[M+Na-2H]- 273.074446 157.0
[M]+ 252.09923142 154.0
[M]- 252.10032858 154.0
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

No patent data available for this compound.