CID 486816

(2r,3r,4r,5r)-2,5-dibenzyloxy-3,4-dihydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]-n'-[(2-methoxyphenyl)methyl]hexanediamide

Structural Information

Molecular Formula
C37H40N2O8
SMILES
COC1=CC=CC=C1CNC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C37H40N2O8/c1-45-30-19-11-9-17-27(30)21-38-36(43)34(46-22-24-12-4-2-5-13-24)32(41)33(42)35(47-23-25-14-6-3-7-15-25)37(44)39-31-28-18-10-8-16-26(28)20-29(31)40/h2-19,29,31-35,40-42H,20-23H2,1H3,(H,38,43)(H,39,44)/t29-,31+,32-,33-,34-,35-/m1/s1
InChIKey
GGNUIWSFNMEWQN-OHTNSHBZSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2-methoxyphenyl)methyl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.27844 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.28572 244.6
[M+Na]+ 663.26766 238.8
[M-H]- 639.27116 251.7
[M+NH4]+ 658.31226 242.6
[M+K]+ 679.24160 238.2
[M+H-H2O]+ 623.27570 233.4
[M+HCOO]- 685.27664 255.3
[M+CH3COO]- 699.29229 266.2
[M+Na-2H]- 661.25311 238.9
[M]+ 640.27789 244.4
[M]- 640.27899 244.4
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.