CID 468416

(2s)-n-((1s)-2-hydroxy-1-phenylethyl)-2-({(3s,2r)-3-[(tert-butoxy)carbonylamino]-2-hydroxy-4-phenylbutyl}amino)-3-phenylpropanamide

Structural Information

Molecular Formula
C32H41N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CO)C3=CC=CC=C3)O
InChI
InChI=1S/C32H41N3O5/c1-32(2,3)40-31(39)35-26(19-23-13-7-4-8-14-23)29(37)21-33-27(20-24-15-9-5-10-16-24)30(38)34-28(22-36)25-17-11-6-12-18-25/h4-18,26-29,33,36-37H,19-22H2,1-3H3,(H,34,38)(H,35,39)/t26-,27-,28+,29+/m0/s1
InChIKey
HRSKRFLJBFZQHV-QUAHOIDUSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.3046 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.31188 232.5
[M+Na]+ 570.29382 227.1
[M-H]- 546.29732 236.6
[M+NH4]+ 565.33842 232.9
[M+K]+ 586.26776 225.1
[M+H-H2O]+ 530.30186 221.5
[M+HCOO]- 592.30280 245.8
[M+CH3COO]- 606.31845 253.7
[M+Na-2H]- 568.27927 229.7
[M]+ 547.30405 230.4
[M]- 547.30515 230.4
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.