CID 3013392

2-(4-amino-2,6-dimethyl-phenoxy)-n-[(1s,2r)-1-benzyl-3-[[1-(2-dimethylaminoethyl)benzimidazol-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]acetamide

Structural Information

Molecular Formula
C35H48N6O5S
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=N4)CCN(C)C)O)C)N
InChI
InChI=1S/C35H48N6O5S/c1-24(2)20-41(47(44,45)29-12-13-32-30(19-29)37-23-40(32)15-14-39(5)6)21-33(42)31(18-27-10-8-7-9-11-27)38-34(43)22-46-35-25(3)16-28(36)17-26(35)4/h7-13,16-17,19,23-24,31,33,42H,14-15,18,20-22,36H2,1-6H3,(H,38,43)/t31-,33+/m0/s1
InChIKey
LZXXOTYASKWDJP-CQTOTRCISA-N
Compound name
2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-4-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3407 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.34798 259.2
[M+Na]+ 687.32992 257.9
[M-H]- 663.33342 266.9
[M+NH4]+ 682.37452 257.9
[M+K]+ 703.30386 256.3
[M+H-H2O]+ 647.33796 248.1
[M+HCOO]- 709.33890 270.3
[M+CH3COO]- 723.35455 285.8
[M+Na-2H]- 685.31537 255.8
[M]+ 664.34015 267.5
[M]- 664.34125 267.5
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.