CID 54688080

3-(2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

Structural Information

Molecular Formula
C24H28O4S
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)CCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C24H28O4S/c1-15-5-12-19(24(2,3)4)21(13-15)29-22-20(26)14-18(28-23(22)27)11-8-16-6-9-17(25)10-7-16/h5-7,9-10,12-13,18,25-26H,8,11,14H2,1-4H3
InChIKey
VRVUPLCGMXHTMC-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.17084 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17812 200.0
[M+Na]+ 435.16006 206.3
[M-H]- 411.16356 207.7
[M+NH4]+ 430.20466 208.8
[M+K]+ 451.13400 201.4
[M+H-H2O]+ 395.16810 191.7
[M+HCOO]- 457.16904 210.1
[M+CH3COO]- 471.18469 222.0
[M+Na-2H]- 433.14551 198.1
[M]+ 412.17029 203.0
[M]- 412.17139 203.0
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.