CID 470124

Chembl124877

Structural Information

Molecular Formula
C34H32Cl2F2N2O6
SMILES
C1=CC=C(C=C1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)NCC2=C(C=CC=C2Cl)F)OCC3=CC=CC=C3)O)O)C(=O)NCC4=C(C=CC=C4Cl)F
InChI
InChI=1S/C34H32Cl2F2N2O6/c35-25-13-7-15-27(37)23(25)17-39-33(43)31(45-19-21-9-3-1-4-10-21)29(41)30(42)32(46-20-22-11-5-2-6-12-22)34(44)40-18-24-26(36)14-8-16-28(24)38/h1-16,29-32,41-42H,17-20H2,(H,39,43)(H,40,44)/t29-,30-,31-,32-/m1/s1
InChIKey
FWQXKMPOORDITM-SEVDZJIVSA-N
Compound name
(2R,3R,4R,5R)-N,N'-bis[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.1605 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.16778 246.6
[M+Na]+ 695.14972 246.7
[M-H]- 671.15322 251.9
[M+NH4]+ 690.19432 244.4
[M+K]+ 711.12366 241.7
[M+H-H2O]+ 655.15776 234.8
[M+HCOO]- 717.15870 250.4
[M+CH3COO]- 731.17435 269.2
[M+Na-2H]- 693.13517 239.8
[M]+ 672.15995 250.6
[M]- 672.16105 250.6
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.