CID 54713192

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

Structural Information

Molecular Formula
C33H34N2O5S
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(CC(OC3=O)(C)CCC4=CC=C(C=C4)O)O
InChI
InChI=1S/C33H34N2O5S/c1-20-16-28(25(32(2,3)4)17-26(20)35-30(38)23-10-6-22(19-34)7-11-23)41-29-27(37)18-33(5,40-31(29)39)15-14-21-8-12-24(36)13-9-21/h6-13,16-17,36-37H,14-15,18H2,1-5H3,(H,35,38)
InChIKey
XLSIJMWYQWJNGO-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.2189 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.22618 251.5
[M+Na]+ 593.20812 259.1
[M-H]- 569.21162 259.3
[M+NH4]+ 588.25272 254.2
[M+K]+ 609.18206 252.1
[M+H-H2O]+ 553.21616 235.5
[M+HCOO]- 615.21710 257.1
[M+CH3COO]- 629.23275 259.4
[M+Na-2H]- 591.19357 247.1
[M]+ 570.21835 249.3
[M]- 570.21945 249.3
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.