PubChemLite - Chembl71218 (C32H37NO7S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)OC1=CC(=C(C=C1C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4=CC=CC=C4)O)C(C)(C)C

InChI

InChI=1S/C32H37NO7S2/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/h7-15,18-19,33-35H,6,16-17,20H2,1-5H3

InChIKey

LEQYIWJTLSOAQV-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-phenyl-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]+	612.20848	242.2
[M+Na]+	634.19042	245.4
[M-H]-	610.19392	250.6
[M+NH4]+	629.23502	243.4
[M+K]+	650.16436	240.9
[M+H-H2O]+	594.19846	232.2
[M+HCOO]-	656.19940	246.1
[M+CH3COO]-	670.21505	257.0
[M+Na-2H]-	632.17587	244.4
[M]+	611.20065	248.0
[M]-	611.20175	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.20848

242.2

[M+Na]+

634.19042

245.4

[M-H]-

610.19392

250.6

[M+NH4]+

629.23502

243.4

[M+K]+

650.16436

240.9

[M+H-H2O]+

594.19846

232.2

[M+HCOO]-

656.19940

246.1

[M+CH3COO]-

670.21505

257.0

[M+Na-2H]-

632.17587

244.4

[M]+

611.20065

248.0

[M]-

611.20175

248.0

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

Chembl71218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe