CID 3076255

Brn 4766632

Structural Information

Molecular Formula
C17H20O6S
SMILES
CCOC(=O)C1C2C1C(=C3C4CCS(=O)(=O)C4=C(CC3=C2O)C)O
InChI
InChI=1S/C17H20O6S/c1-3-23-17(20)13-11-12(13)15(19)10-8-4-5-24(21,22)16(8)7(2)6-9(10)14(11)18/h8,11-13,18-19H,3-6H2,1-2H3
InChIKey
NZQFSLRNSUVATD-UHFFFAOYSA-N
Compound name
ethyl 10,14-dihydroxy-7-methyl-5,5-dioxo-5lambda6-thiatetracyclo[7.5.0.02,6.011,13]tetradeca-1(14),6,9-triene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.09805 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10533 179.9
[M+Na]+ 375.08727 191.2
[M+NH4]+ 370.13187 188.9
[M+K]+ 391.06121 186.0
[M-H]- 351.09077 186.8
[M+Na-2H]- 373.07272 182.7
[M]+ 352.09750 185.0
[M]- 352.09860 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.