CID 475855

C2-symmetric inhibitor 4

Structural Information

Molecular Formula
C44H54N4O8
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=CC=CC=C2)O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C44H54N4O8/c1-27(2)35(41(51)45-5)47-43(53)39(55-25-29-17-21-33(22-18-29)31-13-9-7-10-14-31)37(49)38(50)40(44(54)48-36(28(3)4)42(52)46-6)56-26-30-19-23-34(24-20-30)32-15-11-8-12-16-32/h7-24,27-28,35-40,49-50H,25-26H2,1-6H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKey
BOHAIUZINOMMEV-OYEZVYLDSA-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-phenylphenyl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

766.39417 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.40145 272.7
[M+Na]+ 789.38339 278.2
[M-H]- 765.38689 279.8
[M+NH4]+ 784.42799 278.1
[M+K]+ 805.35733 267.4
[M+H-H2O]+ 749.39143 264.1
[M+HCOO]- 811.39237 278.7
[M+CH3COO]- 825.40802 300.1
[M+Na-2H]- 787.36884 306.6
[M]+ 766.39362 321.0
[M]- 766.39472 321.0
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