CID 505984

(2r,3r,4r,5r)-2,5-dibenzyloxy-n-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dihydroxy-n'-[(1s)-1-hydroxyindan-2-yl]hexanediamide

Structural Information

Molecular Formula
C36H36ClFN2O7
SMILES
C1C([C@H](C2=CC=CC=C21)O)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NCC3=C(C=CC=C3Cl)F)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-29-18-24-14-7-8-15-25(24)30(29)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29?,30-,31+,32+,33+,34+/m0/s1
InChIKey
GYDBIPZCRMMYNA-ZAHXSODBSA-N
Compound name
(2R,3R,4R,5R)-N-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydroxy-N'-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.2195 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.22678 247.3
[M+Na]+ 685.20872 244.5
[M-H]- 661.21222 253.9
[M+NH4]+ 680.25332 246.2
[M+K]+ 701.18266 241.3
[M+H-H2O]+ 645.21676 236.9
[M+HCOO]- 707.21770 253.4
[M+CH3COO]- 721.23335 268.1
[M+Na-2H]- 683.19417 240.4
[M]+ 662.21895 248.6
[M]- 662.22005 248.6
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.