PubChemLite - 247923-41-7 (C29H38N2O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H38N2O2S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)34(32,33)31-28(23-15-11-8-12-16-23)27(30)22-13-9-7-10-14-22/h7-21,27-28,31H,30H2,1-6H3/t27-,28-/m0/s1

InChIKey

FWSBAKFIRHTBCY-NSOVKSMOSA-N

Compound name

N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)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]+	479.27268	217.4
[M+Na]+	501.25462	227.6
[M+NH4]+	496.29922	223.1
[M+K]+	517.22856	220.0
[M-H]-	477.25812	223.2
[M+Na-2H]-	499.24007	224.8
[M]+	478.26485	220.9
[M]-	478.26595	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.27268

217.4

[M+Na]+

501.25462

227.6

[M+NH4]+

496.29922

223.1

[M+K]+

517.22856

220.0

[M-H]-

477.25812

223.2

[M+Na-2H]-

499.24007

224.8

[M]+

478.26485

220.9

[M]-

478.26595

220.9

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

247923-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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