CID 16077041

Acetamide, n-[(1s,2r)-3-[[[4-(1-benzyl-5-pyrazolyl)phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-(2,6-dimethylphenoxy)-

Structural Information

Molecular Formula
C40H46N4O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=NN4CC5=CC=CC=C5)O
InChI
InChI=1S/C40H46N4O5S/c1-29(2)25-43(50(47,48)35-20-18-34(19-21-35)37-22-23-41-44(37)26-33-16-9-6-10-17-33)27-38(45)36(24-32-14-7-5-8-15-32)42-39(46)28-49-40-30(3)12-11-13-31(40)4/h5-23,29,36,38,45H,24-28H2,1-4H3,(H,42,46)/t36-,38+/m0/s1
InChIKey
HVINHJCNAMEMCG-KLESUSOLSA-N
Compound name
N-[(2S,3R)-4-[[4-(2-benzylpyrazol-3-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.3189 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.32618 263.4
[M+Na]+ 717.30812 261.3
[M-H]- 693.31162 274.7
[M+NH4]+ 712.35272 258.9
[M+K]+ 733.28206 257.1
[M+H-H2O]+ 677.31616 250.5
[M+HCOO]- 739.31710 272.6
[M+CH3COO]- 753.33275 279.7
[M+Na-2H]- 715.29357 258.6
[M]+ 694.31835 268.3
[M]- 694.31945 268.3
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

No patent data available for this compound.