CID 445307

Inhibitor bea409

Structural Information

Molecular Formula
C40H50N4O8S2
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CSC=C2)O)O)OCC3=CC=C(C=C3)C4=CSC=C4
InChI
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey
AJZAPEZJWWQJHC-UWNKZCSISA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[(4-thiophen-3-ylphenyl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

778.307 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.31428 270.6
[M+Na]+ 801.29622 280.4
[M-H]- 777.29972 281.1
[M+NH4]+ 796.34082 278.8
[M+K]+ 817.27016 275.2
[M+H-H2O]+ 761.30426 250.5
[M+HCOO]- 823.30520 279.1
[M+CH3COO]- 837.32085 292.5
[M+Na-2H]- 799.28167 298.3
[M]+ 778.30645 326.7
[M]- 778.30755 326.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe