PubChemLite - Chembl71980 (C32H43NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCCC4)O

InChI

InChI=1S/C32H43NO7S2/c1-21-18-28(25(31(2,3)4)19-27(21)40-42(37,38)33(5)6)41-29-26(35)20-32(39-30(29)36,23-10-8-7-9-11-23)17-16-22-12-14-24(34)15-13-22/h12-15,18-19,23,34-35H,7-11,16-17,20H2,1-6H3

InChIKey

GSACFRWSWIMCPK-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N,N-dimethylsulfamate

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]+	618.25538	240.6
[M+Na]+	640.23732	240.9
[M-H]-	616.24082	248.9
[M+NH4]+	635.28192	242.0
[M+K]+	656.21126	238.5
[M+H-H2O]+	600.24536	231.4
[M+HCOO]-	662.24630	240.9
[M+CH3COO]-	676.26195	261.1
[M+Na-2H]-	638.22277	240.6
[M]+	617.24755	244.0
[M]-	617.24865	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.25538

240.6

[M+Na]+

640.23732

240.9

[M-H]-

616.24082

248.9

[M+NH4]+

635.28192

242.0

[M+K]+

656.21126

238.5

[M+H-H2O]+

600.24536

231.4

[M+HCOO]-

662.24630

240.9

[M+CH3COO]-

676.26195

261.1

[M+Na-2H]-

638.22277

240.6

[M]+

617.24755

244.0

[M]-

617.24865

244.0

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

Chembl71980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe