CID 54688145

3-{2-(tert-butyl)-5-methyl-4-[(piperazinylthioxomethyl)amino]phenylthio}-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula
C32H43N3O4S2
SMILES
CC1=CC(=C(C=C1NC(=S)N2CCNCC2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C32H43N3O4S2/c1-20(2)32(12-11-22-7-9-23(36)10-8-22)19-26(37)28(29(38)39-32)41-27-17-21(3)25(18-24(27)31(4,5)6)34-30(40)35-15-13-33-14-16-35/h7-10,17-18,20,33,36-37H,11-16,19H2,1-6H3,(H,34,40)
InChIKey
USXYPXADBQJHHS-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2695 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.27678 237.3
[M+Na]+ 620.25872 237.6
[M-H]- 596.26222 240.7
[M+NH4]+ 615.30332 236.1
[M+K]+ 636.23266 231.0
[M+H-H2O]+ 580.26676 228.2
[M+HCOO]- 642.26770 232.2
[M+CH3COO]- 656.28335 255.3
[M+Na-2H]- 618.24417 232.8
[M]+ 597.26895 234.8
[M]- 597.27005 234.8
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.