CID 54713205

N-[5-tert-butyl-4-[(4-hydroxy-2-isopropyl-6-oxo-2-phenethyl-3h-pyran-5-yl)sulfanyl]-2-methyl-phenyl]-4-cyano-benzamide

Structural Information

Molecular Formula
C35H38N2O4S
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O
InChI
InChI=1S/C35H38N2O4S/c1-22(2)35(17-16-24-10-8-7-9-11-24)20-29(38)31(33(40)41-35)42-30-18-23(3)28(19-27(30)34(4,5)6)37-32(39)26-14-12-25(21-36)13-15-26/h7-15,18-19,22,38H,16-17,20H2,1-6H3,(H,37,39)
InChIKey
KYMKUNONHBOBEP-UHFFFAOYSA-N
Compound name
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-cyanobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.25525 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.26253 255.3
[M+Na]+ 605.24447 261.9
[M-H]- 581.24797 263.6
[M+NH4]+ 600.28907 257.9
[M+K]+ 621.21841 254.6
[M+H-H2O]+ 565.25251 238.8
[M+HCOO]- 627.25345 260.6
[M+CH3COO]- 641.26910 263.6
[M+Na-2H]- 603.22992 249.8
[M]+ 582.25470 253.1
[M]- 582.25580 253.1
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.