CID 16077033

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

Structural Information

Molecular Formula
C39H43BrN4O5S2
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=CC=C5)O)C)Br
InChI
InChI=1S/C39H43BrN4O5S2/c1-26(2)22-44(51(47,48)33-17-15-30(16-18-33)35-25-50-39(43-35)41-32-13-9-6-10-14-32)23-36(45)34(21-29-11-7-5-8-12-29)42-37(46)24-49-38-27(3)19-31(40)20-28(38)4/h5-20,25-26,34,36,45H,21-24H2,1-4H3,(H,41,43)(H,42,46)/t34-,36+/m0/s1
InChIKey
DGLCXKFEXDRIFY-PUDHBBIYSA-N
Compound name
N-[(2S,3R)-4-[[4-(2-anilino-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

790.18585 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.19313 254.9
[M+Na]+ 813.17507 255.2
[M-H]- 789.17857 267.8
[M+NH4]+ 808.21967 253.1
[M+K]+ 829.14901 244.3
[M+H-H2O]+ 773.18311 250.2
[M+HCOO]- 835.18405 260.2
[M+CH3COO]- 849.19970 285.7
[M+Na-2H]- 811.16052 254.4
[M]+ 790.18530 277.0
[M]- 790.18640 277.0
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.