CID 481908

[1s-[1r*(2s*,3r*)]]-[3-[[(1,1-dimethyethoxy)carbonyl]-amino]-2-hydroxy-4-phenylbutyl]-methylamino]-2-oxo 1-phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H45N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(C)CC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H45N3O6/c1-30(2,3)39-28(37)32-24(18-22-14-10-8-11-15-22)26(35)20-34(7)21-27(36)25(19-23-16-12-9-13-17-23)33-29(38)40-31(4,5)6/h8-17,24-26,35H,18-21H2,1-7H3,(H,32,37)(H,33,38)/t24-,25-,26+/m0/s1
InChIKey
MRJYGDHSVYDHRU-KKUQBAQOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.3308 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.33808 236.1
[M+Na]+ 578.32002 231.6
[M-H]- 554.32352 240.1
[M+NH4]+ 573.36462 238.4
[M+K]+ 594.29396 233.0
[M+H-H2O]+ 538.32806 226.4
[M+HCOO]- 600.32900 249.5
[M+CH3COO]- 614.34465 260.1
[M+Na-2H]- 576.30547 232.5
[M]+ 555.33025 239.5
[M]- 555.33135 239.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.