CID 54718218

Chembl190988

Structural Information

Molecular Formula
C22H30O3S
SMILES
CC1=CC(=C(C=C1)C)SC2=C(CC3(CCC(CC3)C(C)(C)C)OC2=O)O
InChI
InChI=1S/C22H30O3S/c1-14-6-7-15(2)18(12-14)26-19-17(23)13-22(25-20(19)24)10-8-16(9-11-22)21(3,4)5/h6-7,12,16,23H,8-11,13H2,1-5H3
InChIKey
SZXGFOSDXMBYHK-UHFFFAOYSA-N
Compound name
9-tert-butyl-3-(2,5-dimethylphenyl)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

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19884 188.4
[M+Na]+ 397.18078 194.1
[M-H]- 373.18428 195.8
[M+NH4]+ 392.22538 201.9
[M+K]+ 413.15472 190.5
[M+H-H2O]+ 357.18882 181.6
[M+HCOO]- 419.18976 196.3
[M+CH3COO]- 433.20541 215.9
[M+Na-2H]- 395.16623 188.0
[M]+ 374.19101 188.0
[M]- 374.19211 188.0
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.