CID 449128

N,n-[2,5-o-dibenzyl-glucaryl]-di-[1-amino-indan-2-ol]

Structural Information

Molecular Formula
C34H40N2O9
SMILES
C1[C@@H](CO[C@@H]1CO)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27+,28-,29+,30+,31+,32+/m0/s1
InChIKey
HLBCBFBFJWGTFR-QKXNMUHCSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.2734 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.28068 236.1
[M+Na]+ 643.26262 229.2
[M-H]- 619.26612 243.1
[M+NH4]+ 638.30722 235.0
[M+K]+ 659.23656 230.4
[M+H-H2O]+ 603.27066 227.8
[M+HCOO]- 665.27160 244.0
[M+CH3COO]- 679.28725 259.8
[M+Na-2H]- 641.24807 228.4
[M]+ 620.27285 234.0
[M]- 620.27395 234.0
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.