PubChemLite - Chembl308889 (C28H37NO7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H37NO7S2/c1-7-14-29-38(33,34)36-23-16-21(27(3,4)5)24(15-18(23)2)37-25-22(31)17-28(6,35-26(25)32)13-12-19-8-10-20(30)11-9-19/h8-11,15-16,29-31H,7,12-14,17H2,1-6H3

InChIKey

HOHGSLVWZNUGMI-UHFFFAOYSA-N

Compound name

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

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]+	564.20848	229.6
[M+Na]+	586.19042	233.0
[M-H]-	562.19392	235.1
[M+NH4]+	581.23502	233.2
[M+K]+	602.16436	228.7
[M+H-H2O]+	546.19846	221.2
[M+HCOO]-	608.19940	233.2
[M+CH3COO]-	622.21505	249.4
[M+Na-2H]-	584.17587	231.0
[M]+	563.20065	236.8
[M]-	563.20175	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.20848

229.6

[M+Na]+

586.19042

233.0

[M-H]-

562.19392

235.1

[M+NH4]+

581.23502

233.2

[M+K]+

602.16436

228.7

[M+H-H2O]+

546.19846

221.2

[M+HCOO]-

608.19940

233.2

[M+CH3COO]-

622.21505

249.4

[M+Na-2H]-

584.17587

231.0

[M]+

563.20065

236.8

[M]-

563.20175

236.8

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

Chembl308889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe