PubChemLite - 263842-77-9 (C31H39N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C31H39N3O5S2/c1-20(2)31(14-13-22-11-9-8-10-12-22)17-25(35)28(29(36)39-31)40-26-15-21(3)24(16-23(26)30(4,5)6)33-41(37,38)27-18-34(7)19-32-27/h8-12,15-16,18-20,33,35H,13-14,17H2,1-7H3

InChIKey

WTMDTTIBQODALU-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-1-methylimidazole-4-sulfonamide

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]+	598.24038	240.6
[M+Na]+	620.22232	245.6
[M-H]-	596.22582	249.2
[M+NH4]+	615.26692	243.0
[M+K]+	636.19626	240.5
[M+H-H2O]+	580.23036	232.5
[M+HCOO]-	642.23130	243.6
[M+CH3COO]-	656.24695	257.1
[M+Na-2H]-	618.20777	239.1
[M]+	597.23255	246.8
[M]-	597.23365	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.24038

240.6

[M+Na]+

620.22232

245.6

[M-H]-

596.22582

249.2

[M+NH4]+

615.26692

243.0

[M+K]+

636.19626

240.5

[M+H-H2O]+

580.23036

232.5

[M+HCOO]-

642.23130

243.6

[M+CH3COO]-

656.24695

257.1

[M+Na-2H]-

618.20777

239.1

[M]+

597.23255

246.8

[M]-

597.23365

246.8

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

263842-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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