CID 509660

N-[(1s,2r)-3-[[2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C39H51N5O6S2
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=CC4=C(C=C3)N=C(S4)N(CCN5CCCC5)C(=O)C)O
InChI
InChI=1S/C39H51N5O6S2/c1-27(2)24-43(25-35(46)34(22-31-14-7-6-8-15-31)40-37(47)26-50-38-28(3)12-11-13-29(38)4)52(48,49)32-16-17-33-36(23-32)51-39(41-33)44(30(5)45)21-20-42-18-9-10-19-42/h6-8,11-17,23,27,34-35,46H,9-10,18-22,24-26H2,1-5H3,(H,40,47)/t34-,35+/m0/s1
InChIKey
IAHRIOAPHXFJDZ-OIDHKYIRSA-N
Compound name
N-[(2S,3R)-4-[[2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.32806 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.33534 269.7
[M+Na]+ 772.31728 265.5
[M-H]- 748.32078 279.5
[M+NH4]+ 767.36188 267.1
[M+K]+ 788.29122 264.5
[M+H-H2O]+ 732.32532 261.5
[M+HCOO]- 794.32626 273.5
[M+CH3COO]- 808.34191 290.3
[M+Na-2H]- 770.30273 265.5
[M]+ 749.32751 277.9
[M]- 749.32861 277.9
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.