PubChemLite - 851051-43-9 (C30H32N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)NCCCC4=CC=CC=C4

InChI

InChI=1S/C30H32N2O2S/c1-24-19-21-28(22-20-24)35(33,34)32-30(27-17-9-4-10-18-27)29(26-15-7-3-8-16-26)31-23-11-14-25-12-5-2-6-13-25/h2-10,12-13,15-22,29-32H,11,14,23H2,1H3/t29-,30-/m0/s1

InChIKey

NLBYDBVUJVOSPI-KYJUHHDHSA-N

Compound name

N-[(1S,2S)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-4-methylbenzenesulfonamide

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]+	485.22572	216.9
[M+Na]+	507.20766	218.3
[M-H]-	483.21116	227.3
[M+NH4]+	502.25226	222.4
[M+K]+	523.18160	210.9
[M+H-H2O]+	467.21570	205.3
[M+HCOO]-	529.21664	232.4
[M+CH3COO]-	543.23229	240.5
[M+Na-2H]-	505.19311	219.0
[M]+	484.21789	216.6
[M]-	484.21899	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.22572

216.9

[M+Na]+

507.20766

218.3

[M-H]-

483.21116

227.3

[M+NH4]+

502.25226

222.4

[M+K]+

523.18160

210.9

[M+H-H2O]+

467.21570

205.3

[M+HCOO]-

529.21664

232.4

[M+CH3COO]-

543.23229

240.5

[M+Na-2H]-

505.19311

219.0

[M]+

484.21789

216.6

[M]-

484.21899

216.6

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

851051-43-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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