CID 16077024

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

Structural Information

Molecular Formula
C38H43N5O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=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
InChI
InChI=1S/C38H43N5O5S2/c1-26(2)22-43(50(46,47)32-15-13-30(14-16-32)34-25-49-38(42-34)40-31-17-19-39-20-18-31)23-35(44)33(21-29-11-6-5-7-12-29)41-36(45)24-48-37-27(3)9-8-10-28(37)4/h5-20,25-26,33,35,44H,21-24H2,1-4H3,(H,41,45)(H,39,40,42)/t33-,35+/m0/s1
InChIKey
IRBJCWOUDNMXLH-QWOOXDRHSA-N
Compound name
2-(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

713.27057 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.27785 259.1
[M+Na]+ 736.25979 257.1
[M-H]- 712.26329 269.6
[M+NH4]+ 731.30439 254.2
[M+K]+ 752.23373 252.2
[M+H-H2O]+ 696.26783 247.8
[M+HCOO]- 758.26877 265.3
[M+CH3COO]- 772.28442 281.9
[M+Na-2H]- 734.24524 258.0
[M]+ 713.27002 263.9
[M]- 713.27112 263.9
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.