CID 16077040

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

Structural Information

Molecular Formula
C37H48N4O5S
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=NN4C(C)(C)C)O
InChI
InChI=1S/C37H48N4O5S/c1-26(2)23-40(47(44,45)31-18-16-30(17-19-31)33-20-21-38-41(33)37(5,6)7)24-34(42)32(22-29-14-9-8-10-15-29)39-35(43)25-46-36-27(3)12-11-13-28(36)4/h8-21,26,32,34,42H,22-25H2,1-7H3,(H,39,43)/t32-,34+/m0/s1
InChIKey
XRAOTGCUNCFGFN-UZNNEEJFSA-N
Compound name
N-[(2S,3R)-4-[[4-(2-tert-butylpyrazol-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

660.33453 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.34181 258.1
[M+Na]+ 683.32375 256.7
[M-H]- 659.32725 267.1
[M+NH4]+ 678.36835 256.0
[M+K]+ 699.29769 253.8
[M+H-H2O]+ 643.33179 247.0
[M+HCOO]- 705.33273 265.8
[M+CH3COO]- 719.34838 275.5
[M+Na-2H]- 681.30920 253.7
[M]+ 660.33398 264.5
[M]- 660.33508 264.5
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.