CID 475854

Chembl124139

Structural Information

Molecular Formula
C32H44Br2N4O8
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)Br)O)O)OCC2=CC=C(C=C2)Br
InChI
InChI=1S/C32H44Br2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-7-11-21(33)12-8-19)25(39)26(40)28(46-16-20-9-13-22(34)14-10-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKey
FFUDEABEDNGPMU-BQXGFVACSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis[(4-bromophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

770.1526 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.15988 246.6
[M+Na]+ 793.14182 240.6
[M-H]- 769.14532 290.8
[M+NH4]+ 788.18642 291.0
[M+K]+ 809.11576 229.4
[M+H-H2O]+ 753.14986 245.7
[M+HCOO]- 815.15080 269.4
[M+CH3COO]- 829.16645 277.4
[M+Na-2H]- 791.12727 235.4
[M]+ 770.15205 271.5
[M]- 770.15315 271.5
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