CID 54688090

Chembl372040

Structural Information

Molecular Formula
C27H34O3S
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C(C)C)O
InChI
InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,28H,14-15,17H2,1-6H3
InChIKey
KAXKRORAQGYJQN-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

438.22287 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.23015 207.1
[M+Na]+ 461.21209 212.5
[M-H]- 437.21559 215.5
[M+NH4]+ 456.25669 217.3
[M+K]+ 477.18603 208.2
[M+H-H2O]+ 421.22013 198.8
[M+HCOO]- 483.22107 216.5
[M+CH3COO]- 497.23672 229.9
[M+Na-2H]- 459.19754 205.2
[M]+ 438.22232 210.9
[M]- 438.22342 210.9
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.