CID 475859

Chembl127524

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=CC=CC=N2)O)O)OCC3=CC=C(C=C3)C4=CC=CC=N4
InChI
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-13-17-29(18-14-27)31-11-7-9-21-45-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-15-19-30(20-16-28)32-12-8-10-22-46-32/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
KBBBMHGFCVYISD-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-2-ylphenyl)methoxy]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.