CID 507405

(2r)-n-((1s)-2-hydroxyindanyl)-2,5-bis[(2-fluorophenyl)methoxy]-n'-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydroxyhexane-1,6-diamide

Structural Information

Molecular Formula
C36H34ClF3N2O7
SMILES
C1C([C@H](C2=CC=CC=C21)NC(=O)[C@@H](C(C(C(C(=O)NCC3=C(C=CC=C3Cl)F)OCC4=CC=CC=C4F)O)O)OCC5=CC=CC=C5F)O
InChI
InChI=1S/C36H34ClF3N2O7/c37-25-12-7-15-28(40)24(25)17-41-35(46)33(48-18-21-9-2-5-13-26(21)38)31(44)32(45)34(49-19-22-10-3-6-14-27(22)39)36(47)42-30-23-11-4-1-8-20(23)16-29(30)43/h1-15,29-34,43-45H,16-19H2,(H,41,46)(H,42,47)/t29?,30-,31?,32?,33?,34+/m0/s1
InChIKey
KDGPSDKJIJPNSV-IMLYLWGVSA-N
Compound name
(5R)-N-[(2-chloro-6-fluorophenyl)methyl]-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N'-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.2007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.20798 254.2
[M+Na]+ 721.18992 253.3
[M-H]- 697.19342 258.8
[M+NH4]+ 716.23452 252.2
[M+K]+ 737.16386 249.5
[M+H-H2O]+ 681.19796 242.3
[M+HCOO]- 743.19890 258.2
[M+CH3COO]- 757.21455 275.6
[M+Na-2H]- 719.17537 244.9
[M]+ 698.20015 254.6
[M]- 698.20125 254.6
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.