PubChemLite - 263842-92-8 (C37H41NO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=C(C=C2)C#N)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C5CCCCC5)O

InChI

InChI=1S/C37H41NO7S2/c1-24-20-33(30(36(2,3)4)21-32(24)45-47(42,43)29-16-12-26(23-38)13-17-29)46-34-31(40)22-37(44-35(34)41,27-8-6-5-7-9-27)19-18-25-10-14-28(39)15-11-25/h10-17,20-21,27,39-40H,5-9,18-19,22H2,1-4H3

InChIKey

GTOVYKNLEKBHRM-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] 4-cyanobenzenesulfonate

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]+	676.23968	271.1
[M+Na]+	698.22162	276.3
[M-H]-	674.22512	279.4
[M+NH4]+	693.26622	269.7
[M+K]+	714.19556	269.3
[M+H-H2O]+	658.22966	255.3
[M+HCOO]-	720.23060	268.1
[M+CH3COO]-	734.24625	268.7
[M+Na-2H]-	696.20707	268.4
[M]+	675.23185	267.6
[M]-	675.23295	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.23968

271.1

[M+Na]+

698.22162

276.3

[M-H]-

674.22512

279.4

[M+NH4]+

693.26622

269.7

[M+K]+

714.19556

269.3

[M+H-H2O]+

658.22966

255.3

[M+HCOO]-

720.23060

268.1

[M+CH3COO]-

734.24625

268.7

[M+Na-2H]-

696.20707

268.4

[M]+

675.23185

267.6

[M]-

675.23295

267.6

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

263842-92-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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