CID 5479273

Chembl98355

Structural Information

Molecular Formula
C32H39N3O5
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](C3=CC=CC=C3)C(=O)N)O
InChI
InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(20-23-15-9-5-10-16-23)27(36)21-25(19-22-13-7-4-8-14-22)30(38)35-28(29(33)37)24-17-11-6-12-18-24/h4-18,25-28,36H,19-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t25-,26+,27+,28+/m1/s1
InChIKey
ZWFXDTZPQGCUFZ-UNFRKHOWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-2-oxo-1-phenylethyl]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

545.289 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.29628 232.7
[M+Na]+ 568.27822 227.7
[M-H]- 544.28172 237.7
[M+NH4]+ 563.32282 233.4
[M+K]+ 584.25216 226.3
[M+H-H2O]+ 528.28626 221.8
[M+HCOO]- 590.28720 246.0
[M+CH3COO]- 604.30285 255.6
[M+Na-2H]- 566.26367 228.1
[M]+ 545.28845 230.2
[M]- 545.28955 230.2
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.