CID 16077025

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

Structural Information

Molecular Formula
C35H42N4O6S2
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=CSC(=N4)NC(=O)C)O
InChI
InChI=1S/C35H42N4O6S2/c1-23(2)19-39(47(43,44)29-16-14-28(15-17-29)31-22-46-35(38-31)36-26(5)40)20-32(41)30(18-27-12-7-6-8-13-27)37-33(42)21-45-34-24(3)10-9-11-25(34)4/h6-17,22-23,30,32,41H,18-21H2,1-5H3,(H,37,42)(H,36,38,40)/t30-,32+/m0/s1
InChIKey
DYUXPVCWLNSOMU-XDFJSJKPSA-N
Compound name
N-[(2S,3R)-4-[[4-(2-acetamido-1,3-thiazol-4-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

678.2546 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.26188 257.2
[M+Na]+ 701.24382 254.6
[M-H]- 677.24732 266.0
[M+NH4]+ 696.28842 255.1
[M+K]+ 717.21776 251.3
[M+H-H2O]+ 661.25186 246.9
[M+HCOO]- 723.25280 263.3
[M+CH3COO]- 737.26845 277.3
[M+Na-2H]- 699.22927 253.5
[M]+ 678.25405 263.3
[M]- 678.25515 263.3
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.