CID 445308

Inhibitor bea428

Structural Information

Molecular Formula
C42H52N6O8
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=CN=CC=C2)O)O)OCC3=CC=C(C=C3)C4=CN=CC=C4
InChI
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey
FOBRXMROTNVGST-CXPJILFNSA-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-pyridin-3-ylphenyl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

768.38464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39192 267.7
[M+Na]+ 791.37386 272.1
[M-H]- 767.37736 271.3
[M+NH4]+ 786.41846 271.6
[M+K]+ 807.34780 259.5
[M+H-H2O]+ 751.38190 243.5
[M+HCOO]- 813.38284 272.3
[M+CH3COO]- 827.39849 299.6
[M+Na-2H]- 789.35931 296.3
[M]+ 768.38409 313.4
[M]- 768.38519 313.4
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