CID 516015

Chembl329857

Structural Information

Molecular Formula
C47H50N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C47H50N4O6/c1-34(2)30-41(50-46(56)57-33-36-20-10-4-11-21-36)45(55)49-42(31-35-18-8-3-9-19-35)44(54)48-40(32-52)28-29-43(53)51-47(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,32,34,40-42H,28-31,33H2,1-2H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t40-,41-,42-/m0/s1
InChIKey
JOMYVHLVFSXJJQ-BJKOEGOMSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.37305 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.38033 273.5
[M+Na]+ 789.36227 262.7
[M-H]- 765.36577 283.3
[M+NH4]+ 784.40687 263.7
[M+K]+ 805.33621 261.8
[M+H-H2O]+ 749.37031 258.6
[M+HCOO]- 811.37125 285.8
[M+CH3COO]- 825.38690 296.3
[M+Na-2H]- 787.34772 270.2
[M]+ 766.37250 271.2
[M]- 766.37360 271.2
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.