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 172.7
[M+Na]+ 375.08727 183.8
[M-H]- 351.09077 176.8
[M+NH4]+ 370.13187 187.4
[M+K]+ 391.06121 178.3
[M+H-H2O]+ 335.09531 170.2
[M+HCOO]- 397.09625 181.5
[M+CH3COO]- 411.11190 211.7
[M+Na-2H]- 373.07272 173.8
[M]+ 352.09750 181.6
[M]- 352.09860 181.6
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.