CID 445304

Chembl367384

Structural Information

Molecular Formula
C38H40N2O8
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)O)O)OCC6=CC=CC=C6)O
InChI
InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKey
UOHMQWQGAJAUGT-JQFCFGFHSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

8
Patents

652.27844 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.28572 240.2
[M+Na]+ 675.26766 234.0
[M-H]- 651.27116 247.6
[M+NH4]+ 670.31226 240.0
[M+K]+ 691.24160 233.4
[M+H-H2O]+ 635.27570 231.7
[M+HCOO]- 697.27664 248.2
[M+CH3COO]- 711.29229 266.8
[M+Na-2H]- 673.25311 233.4
[M]+ 652.27789 237.8
[M]- 652.27899 237.8
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