CID 3009440

Chembl112818

Structural Information

Molecular Formula
C15H16O4S
SMILES
CC1=CC(=O)SC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)O)O
InChI
InChI=1S/C15H16O4S/c1-7-6-10(16)20-13-8(7)4-5-9-11(13)12(17)14(18)15(2,3)19-9/h4-6,12,14,17-18H,1-3H3/t12-,14-/m1/s1
InChIKey
SKWQLZZFMFHPEQ-TZMCWYRMSA-N
Compound name
(9R,10R)-9,10-dihydroxy-4,8,8-trimethyl-9,10-dihydrothiopyrano[2,3-f]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.07693 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08421 159.7
[M+Na]+ 315.06615 170.6
[M-H]- 291.06965 164.0
[M+NH4]+ 310.11075 178.2
[M+K]+ 331.04009 167.2
[M+H-H2O]+ 275.07419 154.7
[M+HCOO]- 337.07513 170.9
[M+CH3COO]- 351.09078 171.9
[M+Na-2H]- 313.05160 164.7
[M]+ 292.07638 163.9
[M]- 292.07748 163.9
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.