CID 16077034

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

Structural Information

Molecular Formula
C38H42BrN5O5S2
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)NC5=CC=NC=C5)O)C)Br
InChI
InChI=1S/C38H42BrN5O5S2/c1-25(2)21-44(51(47,48)32-12-10-29(11-13-32)34-24-50-38(43-34)41-31-14-16-40-17-15-31)22-35(45)33(20-28-8-6-5-7-9-28)42-36(46)23-49-37-26(3)18-30(39)19-27(37)4/h5-19,24-25,33,35,45H,20-23H2,1-4H3,(H,42,46)(H,40,41,43)/t33-,35+/m0/s1
InChIKey
PHMSEFKNQQSVLL-QWOOXDRHSA-N
Compound name
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.1811 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.18838 250.0
[M+Na]+ 814.17032 250.7
[M-H]- 790.17382 262.3
[M+NH4]+ 809.21492 247.1
[M+K]+ 830.14426 239.7
[M+H-H2O]+ 774.17836 245.5
[M+HCOO]- 836.17930 254.7
[M+CH3COO]- 850.19495 285.4
[M+Na-2H]- 812.15577 250.6
[M]+ 791.18055 272.3
[M]- 791.18165 272.3
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.