CID 644312

Kcc009

Structural Information

Molecular Formula
C21H22BrN3O5
SMILES
C1C(ON=C1Br)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H22BrN3O5/c22-19-11-17(30-25-19)12-23-20(27)18(10-14-6-8-16(26)9-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-9,17-18,26H,10-13H2,(H,23,27)(H,24,28)/t17?,18-/m0/s1
InChIKey
MRULUIQNANUWTK-ZVAWYAOSSA-N
Compound name
benzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

22
Patents

475.07428 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.08156 205.7
[M+Na]+ 498.06350 205.2
[M+NH4]+ 493.10810 206.4
[M+K]+ 514.03744 208.1
[M-H]- 474.06700 208.1
[M+Na-2H]- 496.04895 206.9
[M]+ 475.07373 204.7
[M]- 475.07483 204.7
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