CID 467060

(2s,4r)-n-tert-butyl-1-[(3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-phenyl-butyl]-4-(3-pyridylmethoxy)piperidine-2-carboxamide

Structural Information

Molecular Formula
C36H48N4O4
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@H](CCN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)OCC3=CN=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C36H48N4O4/c1-26-11-9-12-27(2)34(26)44-25-33(41)38-30(21-28-13-7-6-8-14-28)16-19-40-20-17-31(43-24-29-15-10-18-37-23-29)22-32(40)35(42)39-36(3,4)5/h6-15,18,23,30-32H,16-17,19-22,24-25H2,1-5H3,(H,38,41)(H,39,42)/t30-,31-,32+/m1/s1
InChIKey
YEFHJKQUMSMEAC-IWWXRALLSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-3-ylmethoxy)piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.36755 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.37483 250.4
[M+Na]+ 623.35677 247.4
[M-H]- 599.36027 257.3
[M+NH4]+ 618.40137 247.9
[M+K]+ 639.33071 242.8
[M+H-H2O]+ 583.36481 236.0
[M+HCOO]- 645.36575 260.9
[M+CH3COO]- 659.38140 267.4
[M+Na-2H]- 621.34222 246.3
[M]+ 600.36700 249.7
[M]- 600.36810 249.7
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.