CID 10333648

Thysanone

Structural Information

Molecular Formula
C14H12O6
SMILES
C[C@H]1CC2=C([C@@H](O1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1
InChIKey
NNXPHSFVRRTOJM-OVZGEXIGSA-N
Compound name
(1R,3S)-1,7,9-trihydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

276.0634 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07068 155.9
[M+Na]+ 299.05262 165.9
[M-H]- 275.05612 159.0
[M+NH4]+ 294.09722 171.6
[M+K]+ 315.02656 163.3
[M+H-H2O]+ 259.06066 150.4
[M+HCOO]- 321.06160 169.9
[M+CH3COO]- 335.07725 196.2
[M+Na-2H]- 297.03807 160.1
[M]+ 276.06285 156.3
[M]- 276.06395 156.3
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