CID 54713201

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)-2-pyridylcarboxamide

Structural Information

Molecular Formula
C33H38N2O5S
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC=CC=N2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C33H38N2O5S/c1-20(2)33(15-14-22-10-12-23(36)13-11-22)19-27(37)29(31(39)40-33)41-28-17-21(3)26(18-24(28)32(4,5)6)35-30(38)25-9-7-8-16-34-25/h7-13,16-18,20,36-37H,14-15,19H2,1-6H3,(H,35,38)
InChIKey
FAUVCMNXGJOZIR-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]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.2501 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25738 240.8
[M+Na]+ 597.23932 244.0
[M-H]- 573.24282 249.2
[M+NH4]+ 592.28392 242.2
[M+K]+ 613.21326 239.8
[M+H-H2O]+ 557.24736 229.9
[M+HCOO]- 619.24830 246.9
[M+CH3COO]- 633.26395 255.9
[M+Na-2H]- 595.22477 237.6
[M]+ 574.24955 244.1
[M]- 574.25065 244.1
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.