CID 475858

Chembl441167

Structural Information

Molecular Formula
C48H62N4O8
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)CCC2=CC=CC=C2)O)O)OCC3=CC=C(C=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C48H62N4O8/c1-31(2)39(45(55)49-5)51-47(57)43(59-29-37-25-21-35(22-26-37)19-17-33-13-9-7-10-14-33)41(53)42(54)44(48(58)52-40(32(3)4)46(56)50-6)60-30-38-27-23-36(24-28-38)20-18-34-15-11-8-12-16-34/h7-16,21-28,31-32,39-44,53-54H,17-20,29-30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41+,42+,43+,44+/m0/s1
InChIKey
WSIGESKMDUMSIL-LVFDAWRISA-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-(2-phenylethyl)phenyl]methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

822.4568 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.46408 283.2
[M+Na]+ 845.44602 288.7
[M-H]- 821.44952 290.3
[M+NH4]+ 840.49062 288.5
[M+K]+ 861.41996 277.3
[M+H-H2O]+ 805.45406 259.6
[M+HCOO]- 867.45500 288.9
[M+CH3COO]- 881.47065 309.8
[M+Na-2H]- 843.43147 317.4
[M]+ 822.45625 331.4
[M]- 822.45735 331.4
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