CID 3071669

138278-93-0

Structural Information

Molecular Formula
C19H20O6S
SMILES
CC1=CC2=C(C3=C1S(=O)(=O)CC3)C(=O)[C@@H]4CC5([C@@H](O5)C[C@@H]4C2=O)C(C)O
InChI
InChI=1S/C19H20O6S/c1-8-5-12-15(10-3-4-26(23,24)18(8)10)17(22)13-7-19(9(2)20)14(25-19)6-11(13)16(12)21/h5,9,11,13-14,20H,3-4,6-7H2,1-2H3/t9?,11-,13+,14-,19?/m0/s1
InChIKey
YJZFMELREUNDIT-QXOKERRDSA-N
Compound name
(3S,5S,9R)-7-(1-hydroxyethyl)-17-methyl-15,15-dioxo-6-oxa-15lambda6-thiapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(11),12(16),17-triene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.09805 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10533 186.2
[M+Na]+ 399.08727 198.3
[M+NH4]+ 394.13187 197.4
[M+K]+ 415.06121 190.8
[M-H]- 375.09077 195.4
[M+Na-2H]- 397.07272 189.9
[M]+ 376.09750 192.4
[M]- 376.09860 192.4
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.