CID 475599

162739-49-3

Structural Information

Molecular Formula
C36H41N3O5
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H41N3O5/c1-36(2,3)44-35(42)38-39(24-28-19-21-31(22-20-28)30-17-11-6-12-18-30)25-33(40)32(23-27-13-7-4-8-14-27)37-34(41)43-26-29-15-9-5-10-16-29/h4-22,32-33,40H,23-26H2,1-3H3,(H,37,41)(H,38,42)/t32-,33-/m0/s1
InChIKey
DEAPYPIDXOPCID-LQJZCPKCSA-N
Compound name
benzyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(4-phenylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.3046 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.31188 244.5
[M+Na]+ 618.29382 240.2
[M-H]- 594.29732 254.0
[M+NH4]+ 613.33842 243.8
[M+K]+ 634.26776 238.2
[M+H-H2O]+ 578.30186 231.2
[M+HCOO]- 640.30280 261.0
[M+CH3COO]- 654.31845 264.8
[M+Na-2H]- 616.27927 243.4
[M]+ 595.30405 245.1
[M]- 595.30515 245.1
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.