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

5
Patents

632.3396 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.34688 252.2
[M+Na]+ 655.32882 249.2
[M-H]- 631.33232 257.8
[M+NH4]+ 650.37342 248.7
[M+K]+ 671.30276 244.0
[M+H-H2O]+ 615.33686 239.8
[M+HCOO]- 677.33780 255.8
[M+CH3COO]- 691.35345 270.6
[M+Na-2H]- 653.31427 246.1
[M]+ 632.33905 252.2
[M]- 632.34015 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