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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.