PubChemLite - Tert-butyl 4-(3-{4-hydroxy-5-[(2-isopropylphenyl)thio]-6-oxo-2-phenyl-3,6-dihydro-2h-pyran-2-yl}propanoyl)piperazine-1-carboxylate (C32H40N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H40N2O6S/c1-22(2)24-13-9-10-14-26(24)41-28-25(35)21-32(39-29(28)37,23-11-7-6-8-12-23)16-15-27(36)33-17-19-34(20-18-33)30(38)40-31(3,4)5/h6-14,22,35H,15-21H2,1-5H3

InChIKey

JCVADYOHUBKIDB-UHFFFAOYSA-N

Compound name

tert-butyl 4-[3-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]propanoyl]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]+	581.26798	238.8
[M+Na]+	603.24992	239.2
[M-H]-	579.25342	245.7
[M+NH4]+	598.29452	238.8
[M+K]+	619.22386	236.7
[M+H-H2O]+	563.25796	227.8
[M+HCOO]-	625.25890	239.9
[M+CH3COO]-	639.27455	252.1
[M+Na-2H]-	601.23537	234.0
[M]+	580.26015	239.8
[M]-	580.26125	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.26798

238.8

[M+Na]+

603.24992

239.2

[M-H]-

579.25342

245.7

[M+NH4]+

598.29452

238.8

[M+K]+

619.22386

236.7

[M+H-H2O]+

563.25796

227.8

[M+HCOO]-

625.25890

239.9

[M+CH3COO]-

639.27455

252.1

[M+Na-2H]-

601.23537

234.0

[M]+

580.26015

239.8

[M]-

580.26125

239.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe