CID 449115

1w5w

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=C(C=C5)F)F)O)O)OCC6=C(C=C(C=C6)F)F)O
InChI
InChI=1S/C38H36F4N2O8/c39-23-11-9-21(27(41)15-23)17-51-35(37(49)43-31-25-7-3-1-5-19(25)13-29(31)45)33(47)34(48)36(52-18-22-10-12-24(40)16-28(22)42)38(50)44-32-26-8-4-2-6-20(26)14-30(32)46/h1-12,15-16,29-36,45-48H,13-14,17-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey
YVNITSOLRPDTNX-JQFCFGFHSA-N
Compound name
(2R,3R,4R,5R)-2,5-bis[(2,4-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

11
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

patents stripe