CID 492457

(1s,3r)-1,7,9-trihydroxy-3-methyl-3,4,4a,10a-tetrahydro-1h-benzo[g]isochromene-5,10-dione

Structural Information

Molecular Formula
C14H14O6
SMILES
C[C@@H]1CC2C([C@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C14H14O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,7,11,14-16,19H,2H2,1H3/t5-,7?,11?,14+/m1/s1
InChIKey
KVCGKIHITLAPGJ-KZSBPUMJSA-N
Compound name
(1S,3R)-1,7,9-trihydroxy-3-methyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.07904 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.086316 157.1
[M+Na]+ 301.068258 166.1
[M-H]- 277.071764 159.8
[M+NH4]+ 296.112863 172.6
[M+K]+ 317.042198 163.6
[M+H-H2O]+ 261.076300 151.7
[M+HCOO]- 323.077241 169.5
[M+CH3COO]- 337.092891 196.6
[M+Na-2H]- 299.053706 160.3
[M]+ 278.07849142 156.1
[M]- 278.07958858 156.1
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

No patent data available for this compound.