CID 464765

Benzyl n-[(1s,2s)-1-benzyl-3-[(tert-butoxycarbonylamino)-[(4-fluorophenyl)methyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H36FN3O5
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=C(C=C1)F)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H36FN3O5/c1-30(2,3)39-29(37)33-34(19-23-14-16-25(31)17-15-23)20-27(35)26(18-22-10-6-4-7-11-22)32-28(36)38-21-24-12-8-5-9-13-24/h4-17,26-27,35H,18-21H2,1-3H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKey
DZCPVUIMKHWBSE-SVBPBHIXSA-N
Compound name
tert-butyl N-[(4-fluorophenyl)methyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.2639 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.27118 230.5
[M+Na]+ 560.25312 228.2
[M-H]- 536.25662 236.6
[M+NH4]+ 555.29772 233.1
[M+K]+ 576.22706 226.6
[M+H-H2O]+ 520.26116 218.0
[M+HCOO]- 582.26210 247.3
[M+CH3COO]- 596.27775 254.5
[M+Na-2H]- 558.23857 228.9
[M]+ 537.26335 231.1
[M]- 537.26445 231.1
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

No patent data available for this compound.