CID 16077026

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

Structural Information

Molecular Formula
C33H39BrN4O5S2
SMILES
CC1=CC(=CC(=C1OCC(=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)N)O)C)Br
InChI
InChI=1S/C33H39BrN4O5S2/c1-21(2)17-38(45(41,42)27-12-10-25(11-13-27)29-20-44-33(35)37-29)18-30(39)28(16-24-8-6-5-7-9-24)36-31(40)19-43-32-22(3)14-26(34)15-23(32)4/h5-15,20-21,28,30,39H,16-19H2,1-4H3,(H2,35,37)(H,36,40)/t28-,30+/m0/s1
InChIKey
HNCYPQBLTIMOHO-MFMCTBQISA-N
Compound name
N-[(2S,3R)-4-[[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(4-bromo-2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.15454 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.16182 240.4
[M+Na]+ 737.14376 242.6
[M-H]- 713.14726 251.1
[M+NH4]+ 732.18836 241.9
[M+K]+ 753.11770 230.8
[M+H-H2O]+ 697.15180 236.3
[M+HCOO]- 759.15274 245.7
[M+CH3COO]- 773.16839 274.5
[M+Na-2H]- 735.12921 238.6
[M]+ 714.15399 262.8
[M]- 714.15509 262.8
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.