CID 449116

1w5x

Structural Information

Molecular Formula
C38H36F4N2O8
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=C(C(=CC=C5)F)F)O)O)OCC6=C(C(=CC=C6)F)F)O
InChI
InChI=1S/C38H36F4N2O8/c39-25-13-5-9-21(29(25)41)17-51-35(37(49)43-31-23-11-3-1-7-19(23)15-27(31)45)33(47)34(48)36(52-18-22-10-6-14-26(40)30(22)42)38(50)44-32-24-12-4-2-8-20(24)16-28(32)46/h1-14,27-28,31-36,45-48H,15-18H2,(H,43,49)(H,44,50)/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey
FJIRQAXCBOCEQN-QHNIKEGDSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis[(2,3-difluorophenyl)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

0
Patents

724.2408 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.24808 256.6
[M+Na]+ 747.23002 254.1
[M-H]- 723.23352 260.2
[M+NH4]+ 742.27462 254.6
[M+K]+ 763.20396 252.2
[M+H-H2O]+ 707.23806 245.5
[M+HCOO]- 769.23900 260.4
[M+CH3COO]- 783.25465 281.9
[M+Na-2H]- 745.21547 286.2
[M]+ 724.24025 252.7
[M]- 724.24135 252.7
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.