CID 10112927

244634-31-9

Structural Information

Molecular Formula
C20H27N3O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1
InChIKey
BPRSPRGTVGSTKD-VQTJNVASSA-N
Compound name
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

421.16714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17442 190.9
[M+Na]+ 444.15636 198.4
[M+NH4]+ 439.20096 195.1
[M+K]+ 460.13030 196.6
[M-H]- 420.15986 193.9
[M+Na-2H]- 442.14181 195.8
[M]+ 421.16659 192.7
[M]- 421.16769 192.7
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