PubChemLite - 2h-pyran-2-pentanamide, 3,6-dihydro-4-hydroxy-5-[[2-(1-methylethyl)phenyl]thio]-6-oxo-2-phenyl-n-(2-phenylethyl)- (C33H37NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)NCCC3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C33H37NO4S/c1-24(2)27-17-9-10-18-29(27)39-31-28(35)23-33(38-32(31)37,26-15-7-4-8-16-26)21-12-11-19-30(36)34-22-20-25-13-5-3-6-14-25/h3-10,13-18,24,35H,11-12,19-23H2,1-2H3,(H,34,36)

InChIKey

LBQJCURVCZMFIZ-UHFFFAOYSA-N

Compound name

5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-(2-phenylethyl)pentanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	544.25158	235.7
[M+Na]+	566.23352	237.1
[M-H]-	542.23702	245.3
[M+NH4]+	561.27812	239.5
[M+K]+	582.20746	231.6
[M+H-H2O]+	526.24156	224.1
[M+HCOO]-	588.24250	246.0
[M+CH3COO]-	602.25815	249.0
[M+Na-2H]-	564.21897	232.5
[M]+	543.24375	237.9
[M]-	543.24485	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.25158

235.7

[M+Na]+

566.23352

237.1

[M-H]-

542.23702

245.3

[M+NH4]+

561.27812

239.5

[M+K]+

582.20746

231.6

[M+H-H2O]+

526.24156

224.1

[M+HCOO]-

588.24250

246.0

[M+CH3COO]-

602.25815

249.0

[M+Na-2H]-

564.21897

232.5

[M]+

543.24375

237.9

[M]-

543.24485

237.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2h-pyran-2-pentanamide, 3,6-dihydro-4-hydroxy-5-[[2-(1-methylethyl)phenyl]thio]-6-oxo-2-phenyl-n-(2-phenylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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