CID 54718215

Chembl193190

Structural Information

Molecular Formula
C20H26O3S
SMILES
CC(C)(C)C1CCC2(CC1)CC(=C(C(=O)O2)SC3=CC=CC=C3)O
InChI
InChI=1S/C20H26O3S/c1-19(2,3)14-9-11-20(12-10-14)13-16(21)17(18(22)23-20)24-15-7-5-4-6-8-15/h4-8,14,21H,9-13H2,1-3H3
InChIKey
BSGAERGIELPCRY-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-hydroxy-3-phenylsulfanyl-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.16028 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16756 181.1
[M+Na]+ 369.14950 186.1
[M-H]- 345.15300 188.2
[M+NH4]+ 364.19410 195.2
[M+K]+ 385.12344 182.7
[M+H-H2O]+ 329.15754 174.2
[M+HCOO]- 391.15848 189.8
[M+CH3COO]- 405.17413 207.4
[M+Na-2H]- 367.13495 182.8
[M]+ 346.15973 179.2
[M]- 346.16083 179.2
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.