PubChemLite - Chembl70444 (C30H41NO7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H41NO7S2/c1-8-15-31-40(35,36)38-25-17-23(29(5,6)7)26(16-20(25)4)39-27-24(33)18-30(19(2)3,37-28(27)34)14-13-21-9-11-22(32)12-10-21/h9-12,16-17,19,31-33H,8,13-15,18H2,1-7H3

InChIKey

FDTZIPANXKXYDB-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] 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]+	592.23968	235.8
[M+Na]+	614.22162	237.8
[M-H]-	590.22512	240.9
[M+NH4]+	609.26622	238.2
[M+K]+	630.19556	234.1
[M+H-H2O]+	574.22966	227.5
[M+HCOO]-	636.23060	237.7
[M+CH3COO]-	650.24625	255.9
[M+Na-2H]-	612.20707	235.9
[M]+	591.23185	243.1
[M]-	591.23295	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.23968

235.8

[M+Na]+

614.22162

237.8

[M-H]-

590.22512

240.9

[M+NH4]+

609.26622

238.2

[M+K]+

630.19556

234.1

[M+H-H2O]+

574.22966

227.5

[M+HCOO]-

636.23060

237.7

[M+CH3COO]-

650.24625

255.9

[M+Na-2H]-

612.20707

235.9

[M]+

591.23185

243.1

[M]-

591.23295

243.1

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

Chembl70444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe