CID 507403

(2r,3r,4r,5r)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxy-n-indan-1-yl-n'-[(1s)-indan-1-yl]hexanediamide

Structural Information

Molecular Formula
C38H38F2N2O6
SMILES
C1CC2=CC=CC=C2[C@H]1NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC3CCC4=CC=CC=C34)OCC5=CC(=CC=C5)F)O)O)OCC6=CC(=CC=C6)F
InChI
InChI=1S/C38H38F2N2O6/c39-27-11-5-7-23(19-27)21-47-35(37(45)41-31-17-15-25-9-1-3-13-29(25)31)33(43)34(44)36(48-22-24-8-6-12-28(40)20-24)38(46)42-32-18-16-26-10-2-4-14-30(26)32/h1-14,19-20,31-36,43-44H,15-18,21-22H2,(H,41,45)(H,42,46)/t31-,32?,33+,34+,35+,36+/m0/s1
InChIKey
RGPQCZYDCCYFNC-HUCJOQBVSA-N
Compound name
(2R,3R,4R,5R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N'-(2,3-dihydro-1H-inden-1-yl)-2,5-bis[(3-fluorophenyl)methoxy]-3,4-dihydroxyhexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.2698 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.27708 246.9
[M+Na]+ 679.25902 242.7
[M-H]- 655.26252 254.1
[M+NH4]+ 674.30362 248.1
[M+K]+ 695.23296 239.6
[M+H-H2O]+ 639.26706 236.0
[M+HCOO]- 701.26800 255.5
[M+CH3COO]- 715.28365 270.4
[M+Na-2H]- 677.24447 238.1
[M]+ 656.26925 243.3
[M]- 656.27035 243.3
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.