CID 16077042

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

Structural Information

Molecular Formula
C35H44N4O5S
SMILES
CCN1C(=CC=N1)C2=CC=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O)CC(C)C
InChI
InChI=1S/C35H44N4O5S/c1-6-39-32(19-20-36-39)29-15-17-30(18-16-29)45(42,43)38(22-25(2)3)23-33(40)31(21-28-13-8-7-9-14-28)37-34(41)24-44-35-26(4)11-10-12-27(35)5/h7-20,25,31,33,40H,6,21-24H2,1-5H3,(H,37,41)/t31-,33+/m0/s1
InChIKey
BEIWVOWKCVBBMQ-CQTOTRCISA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-4-[[4-(2-ethylpyrazol-3-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.3032 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.31048 252.1
[M+Na]+ 655.29242 251.3
[M-H]- 631.29592 261.1
[M+NH4]+ 650.33702 250.9
[M+K]+ 671.26636 247.6
[M+H-H2O]+ 615.30046 240.4
[M+HCOO]- 677.30140 261.9
[M+CH3COO]- 691.31705 270.3
[M+Na-2H]- 653.27787 246.6
[M]+ 632.30265 258.4
[M]- 632.30375 258.4
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.