PubChemLite - Chembl68032 (C32H44N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N2CCN(CC2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C32H44N2O6S2/c1-22(2)32(14-13-24-11-9-8-10-12-24)21-26(35)29(30(36)39-32)41-28-19-23(3)27(20-25(28)31(4,5)6)40-42(37,38)34-17-15-33(7)16-18-34/h8-12,19-20,22,35H,13-18,21H2,1-7H3

InChIKey

HAGMOACVBHLCIR-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-methylpiperazine-1-sulfonate

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]+	617.27138	241.9
[M+Na]+	639.25332	243.7
[M-H]-	615.25682	248.2
[M+NH4]+	634.29792	241.3
[M+K]+	655.22726	239.8
[M+H-H2O]+	599.26136	232.0
[M+HCOO]-	661.26230	238.8
[M+CH3COO]-	675.27795	258.6
[M+Na-2H]-	637.23877	239.9
[M]+	616.26355	245.3
[M]-	616.26465	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.27138

241.9

[M+Na]+

639.25332

243.7

[M-H]-

615.25682

248.2

[M+NH4]+

634.29792

241.3

[M+K]+

655.22726

239.8

[M+H-H2O]+

599.26136

232.0

[M+HCOO]-

661.26230

238.8

[M+CH3COO]-

675.27795

258.6

[M+Na-2H]-

637.23877

239.9

[M]+

616.26355

245.3

[M]-

616.26465

245.3

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

Chembl68032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe