CID 16077043

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

Structural Information

Molecular Formula
C36H46N4O5S
SMILES
CCCN1C(=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/C36H46N4O5S/c1-6-21-40-33(19-20-37-40)30-15-17-31(18-16-30)46(43,44)39(23-26(2)3)24-34(41)32(22-29-13-8-7-9-14-29)38-35(42)25-45-36-27(4)11-10-12-28(36)5/h7-20,26,32,34,41H,6,21-25H2,1-5H3,(H,38,42)/t32-,34+/m0/s1
InChIKey
GAEOYAKZCJXOBG-UZNNEEJFSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(2-propylpyrazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3189 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.32618 255.9
[M+Na]+ 669.30812 254.7
[M-H]- 645.31162 264.7
[M+NH4]+ 664.35272 254.2
[M+K]+ 685.28206 250.9
[M+H-H2O]+ 629.31616 244.1
[M+HCOO]- 691.31710 265.4
[M+CH3COO]- 705.33275 273.0
[M+Na-2H]- 667.29357 250.1
[M]+ 646.31835 262.5
[M]- 646.31945 262.5
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.