PubChemLite - Schembl7398500 (C36H35F3N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC5=CC=CC=C5)O

InChI

InChI=1S/C36H35F3N2O5S/c1-2-30(27-14-9-15-29(22-27)41-47(44,45)32-17-16-28(24-40-32)36(37,38)39)33-31(42)23-35(46-34(33)43,20-18-25-10-5-3-6-11-25)21-19-26-12-7-4-8-13-26/h3-17,22,24,30,41-42H,2,18-21,23H2,1H3

InChIKey

BDUJFLUTLXVINU-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-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]+	665.22914	258.0
[M+Na]+	687.21108	260.9
[M-H]-	663.21458	265.5
[M+NH4]+	682.25568	254.9
[M+K]+	703.18502	254.8
[M+H-H2O]+	647.21912	241.9
[M+HCOO]-	709.22006	262.1
[M+CH3COO]-	723.23571	266.6
[M+Na-2H]-	685.19653	257.7
[M]+	664.22131	256.6
[M]-	664.22241	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.22914

258.0

[M+Na]+

687.21108

260.9

[M-H]-

663.21458

265.5

[M+NH4]+

682.25568

254.9

[M+K]+

703.18502

254.8

[M+H-H2O]+

647.21912

241.9

[M+HCOO]-

709.22006

262.1

[M+CH3COO]-

723.23571

266.6

[M+Na-2H]-

685.19653

257.7

[M]+

664.22131

256.6

[M]-

664.22241

256.6

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

Schembl7398500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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