CID 486815

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

Structural Information

Molecular Formula
C36H36F2N2O7
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NCC3=C(C=C(C=C3)F)F)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5)O
InChI
InChI=1S/C36H36F2N2O7/c37-26-16-15-25(28(38)18-26)19-39-35(44)33(46-20-22-9-3-1-4-10-22)31(42)32(43)34(47-21-23-11-5-2-6-12-23)36(45)40-30-27-14-8-7-13-24(27)17-29(30)41/h1-16,18,29-34,41-43H,17,19-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1
InChIKey
YITAVBGUUUPDHO-VQEIZDKSSA-N
Compound name
(2R,3R,4R,5R)-N-[(2,4-difluorophenyl)methyl]-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2491 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.25638 246.0
[M+Na]+ 669.23832 242.2
[M-H]- 645.24182 251.0
[M+NH4]+ 664.28292 244.2
[M+K]+ 685.21226 239.7
[M+H-H2O]+ 629.24636 233.5
[M+HCOO]- 691.24730 254.9
[M+CH3COO]- 705.26295 267.5
[M+Na-2H]- 667.22377 238.5
[M]+ 646.24855 243.0
[M]- 646.24965 243.0
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.