CID 16077036

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

Structural Information

Molecular Formula
C40H45BrN4O6S2
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=C5OC)O)C)Br
InChI
InChI=1S/C40H45BrN4O6S2/c1-26(2)22-45(53(48,49)32-17-15-30(16-18-32)35-25-52-40(44-35)43-33-13-9-10-14-37(33)50-5)23-36(46)34(21-29-11-7-6-8-12-29)42-38(47)24-51-39-27(3)19-31(41)20-28(39)4/h6-20,25-26,34,36,46H,21-24H2,1-5H3,(H,42,47)(H,43,44)/t34-,36+/m0/s1
InChIKey
SBGVNZDNWQTEOH-PUDHBBIYSA-N
Compound name
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[4-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.1964 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.20368 260.5
[M+Na]+ 843.18562 260.3
[M-H]- 819.18912 273.4
[M+NH4]+ 838.23022 257.5
[M+K]+ 859.15956 250.3
[M+H-H2O]+ 803.19366 255.5
[M+HCOO]- 865.19460 265.4
[M+CH3COO]- 879.21025 291.2
[M+Na-2H]- 841.17107 259.6
[M]+ 820.19585 284.3
[M]- 820.19695 284.3
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.