PubChemLite - Tert-butyl 4-(5-{4-hydroxy-5-[(2-isopropylphenyl)thio]-6-oxo-2-phenyl-3,6-dihydro-2h-pyran-2-yl}pentanoyl)piperazine-1-carboxylate (C34H44N2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)N3CCN(CC3)C(=O)OC(C)(C)C)C4=CC=CC=C4)O

InChI

InChI=1S/C34H44N2O6S/c1-24(2)26-15-9-10-16-28(26)43-30-27(37)23-34(41-31(30)39,25-13-7-6-8-14-25)18-12-11-17-29(38)35-19-21-36(22-20-35)32(40)42-33(3,4)5/h6-10,13-16,24,37H,11-12,17-23H2,1-5H3

InChIKey

ULNRVSZNENSNTF-UHFFFAOYSA-N

Compound name

tert-butyl 4-[5-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]pentanoyl]piperazine-1-carboxylate

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]+	609.29928	246.6
[M+Na]+	631.28122	246.0
[M-H]-	607.28472	253.1
[M+NH4]+	626.32582	245.4
[M+K]+	647.25516	243.2
[M+H-H2O]+	591.28926	235.2
[M+HCOO]-	653.29020	247.0
[M+CH3COO]-	667.30585	257.6
[M+Na-2H]-	629.26667	240.9
[M]+	608.29145	248.2
[M]-	608.29255	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.29928

246.6

[M+Na]+

631.28122

246.0

[M-H]-

607.28472

253.1

[M+NH4]+

626.32582

245.4

[M+K]+

647.25516

243.2

[M+H-H2O]+

591.28926

235.2

[M+HCOO]-

653.29020

247.0

[M+CH3COO]-

667.30585

257.6

[M+Na-2H]-

629.26667

240.9

[M]+

608.29145

248.2

[M]-

608.29255

248.2

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

Tert-butyl 4-(5-{4-hydroxy-5-[(2-isopropylphenyl)thio]-6-oxo-2-phenyl-3,6-dihydro-2h-pyran-2-yl}pentanoyl)piperazine-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe