CID 5495791

(2r,3r,4r,5r)-3,4-dihydroxy-n-[(1s)-2-methyl-1-(methylcarbamoyl)propyl]-n'-[2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[phenyl(2-pyridyl)methoxy]hexanediamide

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)NC(C(C)C)C(=O)NC)OC(C1=CC=CC=C1)C2=CC=CC=N2)O)O)OC(C3=CC=CC=C3)C4=CC=CC=N4
InChI
InChI=1S/C42H52N6O8/c1-25(2)31(39(51)43-5)47-41(53)37(55-35(27-17-9-7-10-18-27)29-21-13-15-23-45-29)33(49)34(50)38(42(54)48-32(26(3)4)40(52)44-6)56-36(28-19-11-8-12-20-28)30-22-14-16-24-46-30/h7-26,31-38,49-50H,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t31-,32?,33+,34+,35?,36?,37+,38+/m0/s1
InChIKey
CCHLHPIMKNMXGI-MEXUZVGRSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis[phenyl(pyridin-2-yl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.38464 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39192 265.3
[M+Na]+ 791.37386 268.9
[M-H]- 767.37736 270.0
[M+NH4]+ 786.41846 269.4
[M+K]+ 807.34780 256.7
[M+H-H2O]+ 751.38190 240.3
[M+HCOO]- 813.38284 270.1
[M+CH3COO]- 827.39849 298.0
[M+Na-2H]- 789.35931 294.6
[M]+ 768.38409 314.0
[M]- 768.38519 314.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.