CID 505983

2,5-bis-benzyloxy-3,4-dihydroxy-hexanedioic acid, benzylamide (1-hydroxy-indan-2-yl)-amide

Structural Information

Molecular Formula
C36H38N2O7
SMILES
C1C([C@H](C2=CC=CC=C21)O)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NCC3=CC=CC=C3)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C36H38N2O7/c39-30-28-19-11-10-18-27(28)20-29(30)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29?,30-,31+,32+,33+,34+/m0/s1
InChIKey
NROOTAOOYLMAOK-ZAHXSODBSA-N
Compound name
(2R,3R,4R,5R)-N-benzyl-3,4-dihydroxy-N'-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.2679 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.27518 238.0
[M+Na]+ 633.25712 232.3
[M-H]- 609.26062 244.9
[M+NH4]+ 628.30172 237.1
[M+K]+ 649.23106 230.5
[M+H-H2O]+ 593.26516 227.0
[M+HCOO]- 655.26610 249.0
[M+CH3COO]- 669.28175 259.9
[M+Na-2H]- 631.24257 233.0
[M]+ 610.26735 235.8
[M]- 610.26845 235.8
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

No patent data available for this compound.