PubChemLite - Chembl307582 (C32H45N3O6S2)

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=C(C=C4)N)C(C)C)O

InChI

InChI=1S/C32H45N3O6S2/c1-21(2)32(13-12-23-8-10-24(33)11-9-23)20-26(36)29(30(37)40-32)42-28-18-22(3)27(19-25(28)31(4,5)6)41-43(38,39)35-16-14-34(7)15-17-35/h8-11,18-19,21,36H,12-17,20,33H2,1-7H3

InChIKey

IPQRVQJZZQLYNP-UHFFFAOYSA-N

Compound name

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-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]+	632.28224	245.5
[M+Na]+	654.26418	247.0
[M-H]-	630.26768	251.3
[M+NH4]+	649.30878	243.9
[M+K]+	670.23812	242.9
[M+H-H2O]+	614.27222	235.8
[M+HCOO]-	676.27316	242.5
[M+CH3COO]-	690.28881	265.0
[M+Na-2H]-	652.24963	243.4
[M]+	631.27441	247.8
[M]-	631.27551	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.28224

245.5

[M+Na]+

654.26418

247.0

[M-H]-

630.26768

251.3

[M+NH4]+

649.30878

243.9

[M+K]+

670.23812

242.9

[M+H-H2O]+

614.27222

235.8

[M+HCOO]-

676.27316

242.5

[M+CH3COO]-

690.28881

265.0

[M+Na-2H]-

652.24963

243.4

[M]+

631.27441

247.8

[M]-

631.27551

247.8

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

Chembl307582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe