PubChemLite - (r,r)-ts-deneb(regr) (C31H34N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COCCN[C@H](C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C31H34N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-20,30-33H,21-23H2,1-2H3/t30-,31-/m1/s1

InChIKey

KBZBFGNKQIJMDQ-FIRIVFDPSA-N

Compound name

4-methyl-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

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]+	515.23628	224.9
[M+Na]+	537.21822	226.3
[M-H]-	513.22172	235.4
[M+NH4]+	532.26282	229.2
[M+K]+	553.19216	219.6
[M+H-H2O]+	497.22626	212.9
[M+HCOO]-	559.22720	240.1
[M+CH3COO]-	573.24285	246.6
[M+Na-2H]-	535.20367	226.0
[M]+	514.22845	226.6
[M]-	514.22955	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.23628

224.9

[M+Na]+

537.21822

226.3

[M-H]-

513.22172

235.4

[M+NH4]+

532.26282

229.2

[M+K]+

553.19216

219.6

[M+H-H2O]+

497.22626

212.9

[M+HCOO]-

559.22720

240.1

[M+CH3COO]-

573.24285

246.6

[M+Na-2H]-

535.20367

226.0

[M]+

514.22845

226.6

[M]-

514.22955

226.6

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

(r,r)-ts-deneb(regr)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe