CID 54689392

(2s)-5-(2-tert-butyl-4,5-dimethyl-phenyl)sulfanyl-4-hydroxy-2-isopropyl-2-[2-(3-thienyl)ethyl]-3h-pyran-6-one

Structural Information

Molecular Formula
C26H34O3S2
SMILES
CC1=CC(=C(C=C1C)SC2=C(C[C@@](OC2=O)(CCC3=CSC=C3)C(C)C)O)C(C)(C)C
InChI
InChI=1S/C26H34O3S2/c1-16(2)26(10-8-19-9-11-30-15-19)14-21(27)23(24(28)29-26)31-22-13-18(4)17(3)12-20(22)25(5,6)7/h9,11-13,15-16,27H,8,10,14H2,1-7H3/t26-/m0/s1
InChIKey
ZLEZNICSKBSLKO-SANMLTNESA-N
Compound name
(2S)-5-(2-tert-butyl-4,5-dimethylphenyl)sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.19495 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20223 207.4
[M+Na]+ 481.18417 214.0
[M-H]- 457.18767 215.9
[M+NH4]+ 476.22877 219.5
[M+K]+ 497.15811 208.9
[M+H-H2O]+ 441.19221 201.8
[M+HCOO]- 503.19315 213.0
[M+CH3COO]- 517.20880 231.6
[M+Na-2H]- 479.16962 202.9
[M]+ 458.19440 213.5
[M]- 458.19550 213.5
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.