CID 16077030

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

Structural Information

Molecular Formula
C35H41BrN4O6S2
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)NC(=O)C)O)C)Br
InChI
InChI=1S/C35H41BrN4O6S2/c1-22(2)18-40(48(44,45)29-13-11-27(12-14-29)31-21-47-35(39-31)37-25(5)41)19-32(42)30(17-26-9-7-6-8-10-26)38-33(43)20-46-34-23(3)15-28(36)16-24(34)4/h6-16,21-22,30,32,42H,17-20H2,1-5H3,(H,38,43)(H,37,39,41)/t30-,32+/m0/s1
InChIKey
QZZLZPQIZJZWDV-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-(4-bromo-2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.1651 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.17238 248.3
[M+Na]+ 779.15432 248.8
[M-H]- 755.15782 258.9
[M+NH4]+ 774.19892 248.0
[M+K]+ 795.12826 238.2
[M+H-H2O]+ 739.16236 244.0
[M+HCOO]- 801.16330 252.8
[M+CH3COO]- 815.17895 281.3
[M+Na-2H]- 777.13977 246.5
[M]+ 756.16455 271.8
[M]- 756.16565 271.8
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.