CID 449114

N,n-[2,5-o-di-3-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]

Structural Information

Molecular Formula
C38H38F2N2O8
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OCC5=CC(=CC=C5)F)O)O)OCC6=CC(=CC=C6)F)O
InChI
InChI=1S/C38H38F2N2O8/c39-25-11-5-7-21(15-25)19-49-35(37(47)41-31-27-13-3-1-9-23(27)17-29(31)43)33(45)34(46)36(50-20-22-8-6-12-26(40)16-22)38(48)42-32-28-14-4-2-10-24(28)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey
FSNSRNCFARXZOP-JQFCFGFHSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

688.25964 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.26692 248.5
[M+Na]+ 711.24886 244.1
[M-H]- 687.25236 254.0
[M+NH4]+ 706.29346 247.4
[M+K]+ 727.22280 242.8
[M+H-H2O]+ 671.25690 238.7
[M+HCOO]- 733.25784 254.4
[M+CH3COO]- 747.27349 274.4
[M+Na-2H]- 709.23431 239.2
[M]+ 688.25909 245.4
[M]- 688.26019 245.4
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.