CID 16077038

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

Structural Information

Molecular Formula
C34H42N4O5S
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)O
InChI
InChI=1S/C34H42N4O5S/c1-24(2)21-38(44(41,42)29-16-14-28(15-17-29)31-18-19-35-37(31)5)22-32(39)30(20-27-12-7-6-8-13-27)36-33(40)23-43-34-25(3)10-9-11-26(34)4/h6-19,24,30,32,39H,20-23H2,1-5H3,(H,36,40)/t30-,32+/m0/s1
InChIKey
BTMAQHVPNKNPTI-XDFJSJKPSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2876 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.29488 248.1
[M+Na]+ 641.27682 247.9
[M-H]- 617.28032 257.4
[M+NH4]+ 636.32142 247.6
[M+K]+ 657.25076 244.3
[M+H-H2O]+ 601.28486 236.7
[M+HCOO]- 663.28580 258.3
[M+CH3COO]- 677.30145 267.6
[M+Na-2H]- 639.26227 243.1
[M]+ 618.28705 254.2
[M]- 618.28815 254.2
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.