CID 9888792

N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-aminobenzenesulfonamide

Structural Information

Molecular Formula
C20H29N3O3S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1
InChIKey
NUMJNKDUHFCFJO-VQTJNVASSA-N
Compound name
4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

211
Patents

391.19296 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20024 193.0
[M+Na]+ 414.18218 194.3
[M-H]- 390.18568 197.3
[M+NH4]+ 409.22678 202.4
[M+K]+ 430.15612 190.9
[M+H-H2O]+ 374.19022 184.0
[M+HCOO]- 436.19116 207.0
[M+CH3COO]- 450.20681 227.5
[M+Na-2H]- 412.16763 191.2
[M]+ 391.19241 192.4
[M]- 391.19351 192.4
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