PubChemLite - Chembl71509 (C32H44N2O7S2)

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)O)C(C)C)O

InChI

InChI=1S/C32H44N2O7S2/c1-21(2)32(13-12-23-8-10-24(35)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)34-16-14-33(7)15-17-34/h8-11,18-19,21,35-36H,12-17,20H2,1-7H3

InChIKey

MCMSPFVXJHGYIG-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-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]+	633.26628	243.5
[M+Na]+	655.24822	245.0
[M-H]-	631.25172	248.7
[M+NH4]+	650.29282	241.6
[M+K]+	671.22216	241.5
[M+H-H2O]+	615.25626	234.2
[M+HCOO]-	677.25720	239.1
[M+CH3COO]-	691.27285	260.3
[M+Na-2H]-	653.23367	241.6
[M]+	632.25845	247.1
[M]-	632.25955	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.26628

243.5

[M+Na]+

655.24822

245.0

[M-H]-

631.25172

248.7

[M+NH4]+

650.29282

241.6

[M+K]+

671.22216

241.5

[M+H-H2O]+

615.25626

234.2

[M+HCOO]-

677.25720

239.1

[M+CH3COO]-

691.27285

260.3

[M+Na-2H]-

653.23367

241.6

[M]+

632.25845

247.1

[M]-

632.25955

247.1

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

Chembl71509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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