CID 54769093

N-[(1s,2s)-2-amino-1,2-diphenylethyl]-4-nitrobenzene-1-sulfonamide

Structural Information

Molecular Formula
C20H19N3O4S
SMILES
C1=CC=C(C=C1)[C@@H]([C@H](C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])N
InChI
InChI=1S/C20H19N3O4S/c21-19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)22-28(26,27)18-13-11-17(12-14-18)23(24)25/h1-14,19-20,22H,21H2/t19-,20-/m0/s1
InChIKey
HZLUKSBSPQYTCY-PMACEKPBSA-N
Compound name
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

397.10962 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11690 183.8
[M+Na]+ 420.09884 195.5
[M+NH4]+ 415.14344 190.2
[M+K]+ 436.07278 190.9
[M-H]- 396.10234 190.8
[M+Na-2H]- 418.08429 193.8
[M]+ 397.10907 187.7
[M]- 397.11017 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe