CID 54713206

N-(5-(tert-butyl)-4-{4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(methylethyl)-2-oxo(5,6-dihydro-2h-pyran-3-ylthio)}-2-methylphenyl)-3,3-dimethylbutanamide

Structural Information

Molecular Formula
C33H45NO5S
SMILES
CC1=CC(=C(C=C1NC(=O)CC(C)(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O
InChI
InChI=1S/C33H45NO5S/c1-20(2)33(15-14-22-10-12-23(35)13-11-22)18-26(36)29(30(38)39-33)40-27-16-21(3)25(17-24(27)32(7,8)9)34-28(37)19-31(4,5)6/h10-13,16-17,20,35-36H,14-15,18-19H2,1-9H3,(H,34,37)
InChIKey
RZSZMLYMDPQPNM-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]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.3018 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.30908 237.9
[M+Na]+ 590.29102 240.2
[M-H]- 566.29452 244.2
[M+NH4]+ 585.33562 241.8
[M+K]+ 606.26496 237.2
[M+H-H2O]+ 550.29906 229.8
[M+HCOO]- 612.30000 242.6
[M+CH3COO]- 626.31565 256.9
[M+Na-2H]- 588.27647 234.3
[M]+ 567.30125 243.1
[M]- 567.30235 243.1
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.