CID 16077035

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

Structural Information

Molecular Formula
C39H41BrCl2N4O5S2
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(=C(C=C5)Cl)Cl)O)C)Br
InChI
InChI=1S/C39H41BrCl2N4O5S2/c1-24(2)20-46(53(49,50)31-13-10-28(11-14-31)35-23-52-39(45-35)43-30-12-15-32(41)33(42)19-30)21-36(47)34(18-27-8-6-5-7-9-27)44-37(48)22-51-38-25(3)16-29(40)17-26(38)4/h5-17,19,23-24,34,36,47H,18,20-22H2,1-4H3,(H,43,45)(H,44,48)/t34-,36+/m0/s1
InChIKey
XBCFXBBSVOQPCA-PUDHBBIYSA-N
Compound name
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2S,3R)-4-[[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.1079 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.11518 257.8
[M+Na]+ 881.09712 260.9
[M-H]- 857.10062 271.6
[M+NH4]+ 876.14172 256.2
[M+K]+ 897.07106 249.3
[M+H-H2O]+ 841.10516 255.2
[M+HCOO]- 903.10610 255.3
[M+CH3COO]- 917.12175 292.5
[M+Na-2H]- 879.08257 256.6
[M]+ 858.10735 285.1
[M]- 858.10845 285.1
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.