CID 16077031

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

Structural Information

Molecular Formula
C36H43BrN4O5S2
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)NCC=C)O)C)Br
InChI
InChI=1S/C36H43BrN4O5S2/c1-6-16-38-36-40-32(23-47-36)28-12-14-30(15-13-28)48(44,45)41(20-24(2)3)21-33(42)31(19-27-10-8-7-9-11-27)39-34(43)22-46-35-25(4)17-29(37)18-26(35)5/h6-15,17-18,23-24,31,33,42H,1,16,19-22H2,2-5H3,(H,38,40)(H,39,43)/t31-,33+/m0/s1
InChIKey
QIJXPTXKVVVGDB-CQTOTRCISA-N
Compound name
2-(4-bromo-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[2-(prop-2-enylamino)-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

754.18585 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.19313 250.7
[M+Na]+ 777.17507 251.7
[M-H]- 753.17857 261.2
[M+NH4]+ 772.21967 250.7
[M+K]+ 793.14901 239.3
[M+H-H2O]+ 737.18311 246.1
[M+HCOO]- 799.18405 255.7
[M+CH3COO]- 813.19970 281.6
[M+Na-2H]- 775.16052 248.6
[M]+ 754.18530 273.9
[M]- 754.18640 273.9
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.