PubChemLite - 263842-95-1 (C32H40N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)CC(C)C)O

InChI

InChI=1S/C32H40N2O7S2/c1-20(2)16-32(13-12-22-8-10-23(35)11-9-22)17-25(36)29(30(37)40-32)42-27-14-21(3)26(15-24(27)31(4,5)6)41-43(38,39)28-18-34(7)19-33-28/h8-11,14-15,18-20,35-36H,12-13,16-17H2,1-7H3

InChIKey

RINGKEREANBGID-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate

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]+	629.23498	245.3
[M+Na]+	651.21692	249.8
[M-H]-	627.22042	252.7
[M+NH4]+	646.26152	246.0
[M+K]+	667.19086	245.9
[M+H-H2O]+	611.22496	237.7
[M+HCOO]-	673.22590	245.9
[M+CH3COO]-	687.24155	258.4
[M+Na-2H]-	649.20237	242.9
[M]+	628.22715	253.9
[M]-	628.22825	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.23498

245.3

[M+Na]+

651.21692

249.8

[M-H]-

627.22042

252.7

[M+NH4]+

646.26152

246.0

[M+K]+

667.19086

245.9

[M+H-H2O]+

611.22496

237.7

[M+HCOO]-

673.22590

245.9

[M+CH3COO]-

687.24155

258.4

[M+Na-2H]-

649.20237

242.9

[M]+

628.22715

253.9

[M]-

628.22825

253.9

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

263842-95-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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