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]+ 279.08632 157.1
[M+Na]+ 301.06826 166.1
[M-H]- 277.07176 159.8
[M+NH4]+ 296.11286 172.6
[M+K]+ 317.04220 163.6
[M+H-H2O]+ 261.07630 151.7
[M+HCOO]- 323.07724 169.5
[M+CH3COO]- 337.09289 196.6
[M+Na-2H]- 299.05371 160.3
[M]+ 278.07849 156.1
[M]- 278.07959 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.