CID 453872

Chembl45953

Structural Information

Molecular Formula
C33H48N4O6
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C33H48N4O6/c1-21(2)17-27(31(41)35-26(29(34)39)20-24-15-11-8-12-16-24)36-30(40)22(3)18-28(38)25(19-23-13-9-7-10-14-23)37-32(42)43-33(4,5)6/h7-16,21-22,25-28,38H,17-20H2,1-6H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)/t22-,25+,26+,27+,28+/m1/s1
InChIKey
YFSQZXVVXXIXQG-JCXJWVNZSA-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-5-methyl-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.35736 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36464 247.2
[M+Na]+ 619.34658 239.6
[M-H]- 595.35008 248.7
[M+NH4]+ 614.39118 228.8
[M+K]+ 635.32052 241.4
[M+H-H2O]+ 579.35462 237.3
[M+HCOO]- 641.35556 209.7
[M+CH3COO]- 655.37121 270.9
[M+Na-2H]- 617.33203 237.2
[M]+ 596.35681 245.9
[M]- 596.35791 245.9
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.