CID 9543487

N-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1S(=O)(=O)NC[C@H]([C@H](CC2=CC=CC=C2)N)O)C)C)OC

InChI

InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1

InChIKey

HORGTFOBJRCVMO-ZWKOTPCHSA-N

Compound name

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 392.17697 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	393.18425	193.0
[M+Na]+	415.16619	197.6
[M-H]-	391.16969	197.5
[M+NH4]+	410.21079	203.2
[M+K]+	431.14013	193.3
[M+H-H2O]+	375.17423	184.7
[M+HCOO]-	437.17517	207.2
[M+CH3COO]-	451.19082	224.7
[M+Na-2H]-	413.15164	191.3
[M]+	392.17642	196.0
[M]-	392.17752	196.0

Literature stripe

Patent stripe