CID 453875

Phenyl l-682,679

Structural Information

Molecular Formula
C45H56N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C45H56N4O6/c1-30(2)25-39(43(53)47-38(41(46)51)28-32-17-11-7-12-18-32)48-42(52)36(26-33-21-23-35(24-22-33)34-19-13-8-14-20-34)29-40(50)37(27-31-15-9-6-10-16-31)49-44(54)55-45(3,4)5/h6-24,30,36-40,50H,25-29H2,1-5H3,(H2,46,51)(H,47,53)(H,48,52)(H,49,54)/t36-,37+,38+,39+,40+/m1/s1
InChIKey
WRNVKZZCUAPYRR-UVEJXLBHSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenyl-5-[(4-phenylphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.42 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.42728 275.9
[M+Na]+ 771.40922 265.0
[M-H]- 747.41272 282.0
[M+NH4]+ 766.45382 267.2
[M+K]+ 787.38316 266.0
[M+H-H2O]+ 731.41726 263.4
[M+HCOO]- 793.41820 284.3
[M+CH3COO]- 807.43385 296.8
[M+Na-2H]- 769.39467 266.7
[M]+ 748.41945 273.6
[M]- 748.42055 273.6
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.