CID 468417

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

Structural Information

Molecular Formula
C28H41N3O4
SMILES
CC(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C28H41N3O4/c1-27(2,3)31-25(33)23(18-21-15-11-8-12-16-21)29-19-24(32)22(17-20-13-9-7-10-14-20)30-26(34)35-28(4,5)6/h7-16,22-24,29,32H,17-19H2,1-6H3,(H,30,34)(H,31,33)/t22-,23-,24+/m0/s1
InChIKey
VKWFIQOEMOOVBX-KMDXXIMOSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.3097 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.31698 220.7
[M+Na]+ 506.29892 217.8
[M-H]- 482.30242 223.8
[M+NH4]+ 501.34352 225.7
[M+K]+ 522.27286 216.3
[M+H-H2O]+ 466.30696 211.5
[M+HCOO]- 528.30790 235.0
[M+CH3COO]- 542.32355 245.0
[M+Na-2H]- 504.28437 219.4
[M]+ 483.30915 220.5
[M]- 483.31025 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.