CID 54718217

Chembl366187

Structural Information

Molecular Formula
C22H30O3S
SMILES
CCC1=CC=CC=C1SC2=C(CC3(CCC(CC3)C(C)(C)C)OC2=O)O
InChI
InChI=1S/C22H30O3S/c1-5-15-8-6-7-9-18(15)26-19-17(23)14-22(25-20(19)24)12-10-16(11-13-22)21(2,3)4/h6-9,16,23H,5,10-14H2,1-4H3
InChIKey
PITDZJUTXLRMGE-UHFFFAOYSA-N
Compound name
9-tert-butyl-3-(2-ethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.19156 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19884 189.1
[M+Na]+ 397.18078 194.0
[M-H]- 373.18428 196.1
[M+NH4]+ 392.22538 202.4
[M+K]+ 413.15472 190.3
[M+H-H2O]+ 357.18882 182.0
[M+HCOO]- 419.18976 197.1
[M+CH3COO]- 433.20541 214.6
[M+Na-2H]- 395.16623 189.3
[M]+ 374.19101 188.2
[M]- 374.19211 188.2
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.