CID 5276465

2-[4-(aminomethyl)-2,6-dimethyl-phenoxy]-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]acetamide

Structural Information

Molecular Formula
C33H43N5O5S2
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC)O)C)CN
InChI
InChI=1S/C33H43N5O5S2/c1-21(2)18-38(45(41,42)26-11-12-27-30(16-26)44-33(35-5)37-27)19-29(39)28(15-24-9-7-6-8-10-24)36-31(40)20-43-32-22(3)13-25(17-34)14-23(32)4/h6-14,16,21,28-29,39H,15,17-20,34H2,1-5H3,(H,35,37)(H,36,40)/t28-,29+/m0/s1
InChIKey
IWQYIJOJZNMIOV-URLMMPGGSA-N
Compound name
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

653.27057 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.27785 251.0
[M+Na]+ 676.25979 250.3
[M-H]- 652.26329 257.5
[M+NH4]+ 671.30439 251.2
[M+K]+ 692.23373 246.3
[M+H-H2O]+ 636.26783 241.5
[M+HCOO]- 698.26877 258.2
[M+CH3COO]- 712.28442 277.8
[M+Na-2H]- 674.24524 249.9
[M]+ 653.27002 258.0
[M]- 653.27112 258.0
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

patents stripe