CID 5479275

Chembl97423

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)O
InChI
InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)36-27(20-24-15-9-5-10-16-24)29(37)22-26(19-23-13-7-4-8-14-23)31(39)35-28(30(34)38)21-25-17-11-6-12-18-25/h4-18,26-29,37H,19-22H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t26-,27+,28+,29+/m1/s1
InChIKey
USDNQYXWJMPGMR-VVZGZWEYSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.3046 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31188 236.9
[M+Na]+ 582.29382 231.5
[M-H]- 558.29732 241.7
[M+NH4]+ 577.33842 237.0
[M+K]+ 598.26776 229.9
[M+H-H2O]+ 542.30186 225.8
[M+HCOO]- 604.30280 249.8
[M+CH3COO]- 618.31845 258.4
[M+Na-2H]- 580.27927 231.8
[M]+ 559.30405 234.7
[M]- 559.30515 234.7
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.