PubChemLite - Ethyl-sulfamic acid 5-tert-butyl-4-(6-cyclohexyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-2-oxo-5,6-dihydro-2h-pyran-3-ylsulfanyl}-2-methyl-phenyl ester (C32H43NO7S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCCC4)O)C(C)(C)C

InChI

InChI=1S/C32H43NO7S2/c1-6-33-42(37,38)40-27-19-25(31(3,4)5)28(18-21(27)2)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/h12-15,18-19,23,33-35H,6-11,16-17,20H2,1-5H3

InChIKey

AQQMVMLVIGZDTO-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-ethylsulfamate

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	241.3
[M+Na]+	640.23732	241.5
[M-H]-	616.24082	248.2
[M+NH4]+	635.28192	242.0
[M+K]+	656.21126	237.6
[M+H-H2O]+	600.24536	232.1
[M+HCOO]-	662.24630	241.1
[M+CH3COO]-	676.26195	258.4
[M+Na-2H]-	638.22277	241.7
[M]+	617.24755	243.5
[M]-	617.24865	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.25538

241.3

[M+Na]+

640.23732

241.5

[M-H]-

616.24082

248.2

[M+NH4]+

635.28192

242.0

[M+K]+

656.21126

237.6

[M+H-H2O]+

600.24536

232.1

[M+HCOO]-

662.24630

241.1

[M+CH3COO]-

676.26195

258.4

[M+Na-2H]-

638.22277

241.7

[M]+

617.24755

243.5

[M]-

617.24865

243.5

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

Ethyl-sulfamic acid 5-tert-butyl-4-(6-cyclohexyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-2-oxo-5,6-dihydro-2h-pyran-3-ylsulfanyl}-2-methyl-phenyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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