CID 467059

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

Structural Information

Molecular Formula
C35H46N4O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@H](CCN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)S(=O)(=O)C3=CC=NC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C35H46N4O5S/c1-25-10-9-11-26(2)33(25)44-24-32(40)37-28(22-27-12-7-6-8-13-27)16-20-39-21-17-30(23-31(39)34(41)38-35(3,4)5)45(42,43)29-14-18-36-19-15-29/h6-15,18-19,28,30-31H,16-17,20-24H2,1-5H3,(H,37,40)(H,38,41)/t28-,30-,31+/m1/s1
InChIKey
MYVYSNFTWVRPDV-HQMADOEBSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-phenylbutyl]-4-pyridin-4-ylsulfonylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.3189 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.32618 250.9
[M+Na]+ 657.30812 248.7
[M-H]- 633.31162 257.8
[M+NH4]+ 652.35272 247.6
[M+K]+ 673.28206 244.0
[M+H-H2O]+ 617.31616 238.2
[M+HCOO]- 679.31710 256.2
[M+CH3COO]- 693.33275 269.2
[M+Na-2H]- 655.29357 248.9
[M]+ 634.31835 251.7
[M]- 634.31945 251.7
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.