CID 503182

Schembl7388913

Structural Information

Molecular Formula
C38H49N5O7
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)OC4=CC=CC=C4
InChI
InChI=1S/C38H49N5O7/c1-38(2,3)42-36(47)32-22-29(50-28-17-11-6-12-18-28)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
GCCUSBAWYYKGLZ-ISBPOBPSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-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

687.3632 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37048 254.5
[M+Na]+ 710.35242 245.3
[M-H]- 686.35592 260.0
[M+NH4]+ 705.39702 247.2
[M+K]+ 726.32636 245.9
[M+H-H2O]+ 670.36046 241.8
[M+HCOO]- 732.36140 263.0
[M+CH3COO]- 746.37705 283.8
[M+Na-2H]- 708.33787 249.3
[M]+ 687.36265 250.0
[M]- 687.36375 250.0
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