CID 5479276

Chembl95467

Structural Information

Molecular Formula
C33H47N3O5
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](CC3CCCCC3)C(=O)N)O
InChI
InChI=1S/C33H47N3O5/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/h4-5,7-10,13-16,25-29,37H,6,11-12,17-22H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)/t26-,27+,28+,29+/m1/s1
InChIKey
ZSBOUDKJCSIODJ-VVZGZWEYSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-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

565.35156 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.35884 236.7
[M+Na]+ 588.34078 228.6
[M-H]- 564.34428 240.2
[M+NH4]+ 583.38538 236.5
[M+K]+ 604.31472 227.5
[M+H-H2O]+ 548.34882 226.2
[M+HCOO]- 610.34976 245.6
[M+CH3COO]- 624.36541 259.8
[M+Na-2H]- 586.32623 229.3
[M]+ 565.35101 230.5
[M]- 565.35211 230.5
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.