PubChemLite - Schembl7399825 (C35H37N3O5S)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(CC(OC4=O)(CCC5=CC=CC=C5)CCC6=CC=CC=C6)O

InChI

InChI=1S/C35H37N3O5S/c1-38-23-31(36-24-38)44(41,42)37-29-14-8-13-28(21-29)32(27-15-16-27)33-30(39)22-35(43-34(33)40,19-17-25-9-4-2-5-10-25)20-18-26-11-6-3-7-12-26/h2-14,21,23-24,27,32,37,39H,15-20,22H2,1H3

InChIKey

OOQRFYSSNTWPEA-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]methyl]phenyl]-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]+	612.25268	234.7
[M+Na]+	634.23462	239.0
[M-H]-	610.23812	248.5
[M+NH4]+	629.27922	230.6
[M+K]+	650.20856	234.3
[M+H-H2O]+	594.24266	224.9
[M+HCOO]-	656.24360	244.8
[M+CH3COO]-	670.25925	239.3
[M+Na-2H]-	632.22007	233.5
[M]+	611.24485	239.2
[M]-	611.24595	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.25268

234.7

[M+Na]+

634.23462

239.0

[M-H]-

610.23812

248.5

[M+NH4]+

629.27922

230.6

[M+K]+

650.20856

234.3

[M+H-H2O]+

594.24266

224.9

[M+HCOO]-

656.24360

244.8

[M+CH3COO]-

670.25925

239.3

[M+Na-2H]-

632.22007

233.5

[M]+

611.24485

239.2

[M]-

611.24595

239.2

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

Schembl7399825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe