CID 470110

Chembl125877

Structural Information

Molecular Formula
C32H34N4O6
SMILES
C1=CC=C(C=C1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)NCC2=CN=CC=C2)OCC3=CC=CC=C3)O)O)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C32H34N4O6/c37-27(29(41-21-23-9-3-1-4-10-23)31(39)35-19-25-13-7-15-33-17-25)28(38)30(42-22-24-11-5-2-6-12-24)32(40)36-20-26-14-8-16-34-18-26/h1-18,27-30,37-38H,19-22H2,(H,35,39)(H,36,40)/t27-,28-,29-,30-/m1/s1
InChIKey
LVWYODBPYQNAOD-SKKKGAJSSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N,N'-bis(pyridin-3-ylmethyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

570.24786 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.25514 228.4
[M+Na]+ 593.23708 223.5
[M-H]- 569.24058 233.1
[M+NH4]+ 588.28168 224.1
[M+K]+ 609.21102 220.7
[M+H-H2O]+ 553.24512 214.5
[M+HCOO]- 615.24606 240.6
[M+CH3COO]- 629.26171 252.7
[M+Na-2H]- 591.22253 228.1
[M]+ 570.24731 226.9
[M]- 570.24841 226.9
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.