CID 503234

Schembl7383732

Structural Information

Molecular Formula
C36H48N4O4S
SMILES
CC1=CC(=C(C(=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)SC4=CC=NC=C4)O)C
InChI
InChI=1S/C36H48N4O4S/c1-24-18-25(2)34(26(3)19-24)44-23-33(42)38-30(20-27-10-8-7-9-11-27)32(41)22-40-17-14-29(45-28-12-15-37-16-13-28)21-31(40)35(43)39-36(4,5)6/h7-13,15-16,18-19,29-32,41H,14,17,20-23H2,1-6H3,(H,38,42)(H,39,43)/t29-,30+,31+,32-/m1/s1
InChIKey
NNOJVUUVYZTSCK-OKDNLZPVSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butyl]-4-pyridin-4-ylsulfanylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

632.3396 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.346876 252.2
[M+Na]+ 655.328818 249.2
[M-H]- 631.332324 257.8
[M+NH4]+ 650.373423 248.7
[M+K]+ 671.302758 244.0
[M+H-H2O]+ 615.336860 239.8
[M+HCOO]- 677.337801 255.8
[M+CH3COO]- 691.353451 270.6
[M+Na-2H]- 653.314266 246.1
[M]+ 632.33905142 252.2
[M]- 632.34014858 252.2
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

patents stripe