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]+ 253.10706 153.1
[M+Na]+ 275.08900 162.3
[M-H]- 251.09250 155.3
[M+NH4]+ 270.13360 170.8
[M+K]+ 291.06294 160.7
[M+H-H2O]+ 235.09704 148.9
[M+HCOO]- 297.09798 168.0
[M+CH3COO]- 311.11363 190.7
[M+Na-2H]- 273.07445 157.0
[M]+ 252.09923 154.0
[M]- 252.10033 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.