CID 503177

Schembl7387484

Structural Information

Molecular Formula
C38H49N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C38H49N5O6/c1-38(2,3)42-36(47)32-22-29(28-17-11-6-12-18-28)19-20-43(32)24-33(44)30(21-26-13-7-4-8-14-26)40-35(46)31(23-34(39)45)41-37(48)49-25-27-15-9-5-10-16-27/h4-18,29-33,44H,19-25H2,1-3H3,(H2,39,45)(H,40,46)(H,41,48)(H,42,47)/t29-,30+,31+,32+,33-/m1/s1
InChIKey
PAONDYYJUJTUME-ISBPOBPSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

671.3683 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.37558 253.3
[M+Na]+ 694.35752 244.5
[M-H]- 670.36102 258.8
[M+NH4]+ 689.40212 246.8
[M+K]+ 710.33146 244.0
[M+H-H2O]+ 654.36556 240.8
[M+HCOO]- 716.36650 261.7
[M+CH3COO]- 730.38215 281.6
[M+Na-2H]- 692.34297 247.6
[M]+ 671.36775 247.5
[M]- 671.36885 247.5
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

patents stripe