CID 464766

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

Structural Information

Molecular Formula
C30H36ClN3O5
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=C(C=C1)Cl)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H36ClN3O5/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
SFIIOGFVUOHIGK-SVBPBHIXSA-N
Compound name
tert-butyl N-[(4-chlorophenyl)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

553.2344 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.24168 233.2
[M+Na]+ 576.22362 231.8
[M-H]- 552.22712 240.9
[M+NH4]+ 571.26822 236.3
[M+K]+ 592.19756 229.1
[M+H-H2O]+ 536.23166 222.6
[M+HCOO]- 598.23260 246.9
[M+CH3COO]- 612.24825 255.1
[M+Na-2H]- 574.20907 232.0
[M]+ 553.23385 237.8
[M]- 553.23495 237.8
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.