CID 3071682

138333-16-1

Structural Information

Molecular Formula
C19H20O5S
SMILES
CC1=CC2=C(C3=C1S(=O)(=O)CC3)C(=O)[C@@H]4CC(=CC[C@@H]4C2=O)[C@H](C)O
InChI
InChI=1S/C19H20O5S/c1-9-7-15-16(13-5-6-25(23,24)19(9)13)18(22)14-8-11(10(2)20)3-4-12(14)17(15)21/h3,7,10,12,14,20H,4-6,8H2,1-2H3/t10-,12-,14+/m0/s1
InChIKey
COABQUJKOBPJCZ-VHRBIJSZSA-N
Compound name
(6aS,10aR)-9-[(1S)-1-hydroxyethyl]-4-methyl-3,3-dioxo-1,2,6a,7,10,10a-hexahydronaphtho[3,2-e][1]benzothiole-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.10315 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11043 177.8
[M+Na]+ 383.09237 187.2
[M-H]- 359.09587 182.6
[M+NH4]+ 378.13697 197.6
[M+K]+ 399.06631 182.2
[M+H-H2O]+ 343.10041 173.7
[M+HCOO]- 405.10135 187.0
[M+CH3COO]- 419.11700 213.7
[M+Na-2H]- 381.07782 178.0
[M]+ 360.10260 180.6
[M]- 360.10370 180.6
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.