CID 462755

Benzyl n-[(1s,2r)-1-benzyl-3-[tert-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C27H39N3O4
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C27H39N3O4/c1-20(2)17-30(25(32)29-27(3,4)5)18-24(31)23(16-21-12-8-6-9-13-21)28-26(33)34-19-22-14-10-7-11-15-22/h6-15,20,23-24,31H,16-19H2,1-5H3,(H,28,33)(H,29,32)/t23-,24+/m0/s1
InChIKey
CZOSCSTYCFEVAY-BJKOFHAPSA-N
Compound name
benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.29407 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.30135 219.4
[M+Na]+ 492.28329 216.6
[M-H]- 468.28679 223.7
[M+NH4]+ 487.32789 225.4
[M+K]+ 508.25723 215.9
[M+H-H2O]+ 452.29133 209.4
[M+HCOO]- 514.29227 236.0
[M+CH3COO]- 528.30792 244.7
[M+Na-2H]- 490.26874 216.3
[M]+ 469.29352 220.5
[M]- 469.29462 220.5
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.