CID 509638

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

Structural Information

Molecular Formula
C36H49N5O5S2
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)NCCCN(C)C)O
InChI
InChI=1S/C36H49N5O5S2/c1-25(2)22-41(48(44,45)29-16-17-30-33(21-29)47-36(39-30)37-18-11-19-40(5)6)23-32(42)31(20-28-14-8-7-9-15-28)38-34(43)24-46-35-26(3)12-10-13-27(35)4/h7-10,12-17,21,25,31-32,42H,11,18-20,22-24H2,1-6H3,(H,37,39)(H,38,43)/t31-,32+/m0/s1
InChIKey
JBIZSUDMBOHXMB-AJQTZOPKSA-N
Compound name
N-[(2S,3R)-4-[[2-[3-(dimethylamino)propylamino]-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

695.3175 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.32478 262.8
[M+Na]+ 718.30672 260.0
[M-H]- 694.31022 270.1
[M+NH4]+ 713.35132 261.8
[M+K]+ 734.28066 257.1
[M+H-H2O]+ 678.31476 252.4
[M+HCOO]- 740.31570 270.1
[M+CH3COO]- 754.33135 287.2
[M+Na-2H]- 716.29217 261.5
[M]+ 695.31695 272.3
[M]- 695.31805 272.3
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.