CID 5479295

Chembl96996

Structural Information

Molecular Formula
C36H54N4O6
SMILES
CC(C)[C@@H](C(=O)NCCCN1CCOCC1)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H54N4O6/c1-26(2)32(34(43)37-17-12-18-40-19-21-45-22-20-40)39-33(42)29(23-27-13-8-6-9-14-27)25-31(41)30(24-28-15-10-7-11-16-28)38-35(44)46-36(3,4)5/h6-11,13-16,26,29-32,41H,12,17-25H2,1-5H3,(H,37,43)(H,38,44)(H,39,42)/t29-,30+,31+,32+/m1/s1
InChIKey
TZQJIMJMAVFFMJ-ZLESDFJESA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.40436 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.41164 255.5
[M+Na]+ 661.39358 245.8
[M-H]- 637.39708 258.6
[M+NH4]+ 656.43818 249.9
[M+K]+ 677.36752 246.8
[M+H-H2O]+ 621.40162 243.7
[M+HCOO]- 683.40256 261.2
[M+CH3COO]- 697.41821 273.8
[M+Na-2H]- 659.37903 248.2
[M]+ 638.40381 253.2
[M]- 638.40491 253.2
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.