CID 54718216

Chembl192324

Structural Information

Molecular Formula
C21H28O3S
SMILES
CC1=CC=CC=C1SC2=C(CC3(CCC(CC3)C(C)(C)C)OC2=O)O
InChI
InChI=1S/C21H28O3S/c1-14-7-5-6-8-17(14)25-18-16(22)13-21(24-19(18)23)11-9-15(10-12-21)20(2,3)4/h5-8,15,22H,9-13H2,1-4H3
InChIKey
TYTQJZRKFLEXMW-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1759 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.18318 184.8
[M+Na]+ 383.16512 190.2
[M-H]- 359.16862 192.0
[M+NH4]+ 378.20972 198.7
[M+K]+ 399.13906 186.7
[M+H-H2O]+ 343.17316 177.9
[M+HCOO]- 405.17410 193.1
[M+CH3COO]- 419.18975 211.6
[M+Na-2H]- 381.15057 185.5
[M]+ 360.17535 183.6
[M]- 360.17645 183.6
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.