CID 445303

Inhibitor bea322

Structural Information

Molecular Formula
C34H50N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
GLKONBHDVMFJNJ-XAOMMOPXSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

642.36285 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.37013 256.4
[M+Na]+ 665.35207 249.0
[M-H]- 641.35557 245.4
[M+NH4]+ 660.39667 245.6
[M+K]+ 681.32601 250.6
[M+H-H2O]+ 625.36011 245.9
[M+HCOO]- 687.36105 217.8
[M+CH3COO]- 701.37670 278.2
[M+Na-2H]- 663.33752 243.7
[M]+ 642.36230 223.9
[M]- 642.36340 223.9
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

No patent data available for this compound.