CID 505982

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

Structural Information

Molecular Formula
C35H43N3O8
SMILES
CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC1CC2=CC=CC=C2[C@@H]1O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)38-35(44)32(46-20-23-14-8-5-9-15-23)30(41)29(40)31(45-19-22-12-6-4-7-13-22)34(43)37-26-18-24-16-10-11-17-25(24)28(26)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26?,27-,28-,29+,30+,31+,32+/m0/s1
InChIKey
XIHPBAGHPOWSDV-WTAPNGTKSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

633.305 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.31228 245.1
[M+Na]+ 656.29422 237.1
[M-H]- 632.29772 248.8
[M+NH4]+ 651.33882 243.4
[M+K]+ 672.26816 238.9
[M+H-H2O]+ 616.30226 235.6
[M+HCOO]- 678.30320 254.0
[M+CH3COO]- 692.31885 270.1
[M+Na-2H]- 654.27967 236.4
[M]+ 633.30445 243.7
[M]- 633.30555 243.7
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.