CID 503807

(2r,3r,4r,5r)-2,5-bis-benzyloxy-3,4-dihydroxy-hexanedioic acid ((s)-5-ethoxymethyl-tetrahydro-furan-3-yl)-amide ((1s,2r)-2-hydroxy-indan-1-yl)-amide

Structural Information

Molecular Formula
C36H44N2O9
SMILES
CCOC[C@@H]1CC(CO1)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/C36H44N2O9/c1-2-44-22-27-18-26(21-45-27)37-35(42)33(46-19-23-11-5-3-6-12-23)31(40)32(41)34(47-20-24-13-7-4-8-14-24)36(43)38-30-28-16-10-9-15-25(28)17-29(30)39/h3-16,26-27,29-34,39-41H,2,17-22H2,1H3,(H,37,42)(H,38,43)/t26?,27-,29+,30-,31+,32+,33+,34+/m0/s1
InChIKey
VQZTZJYOPMWEGZ-WBRFVCDQSA-N
Compound name
(2R,3R,4R,5R)-N-[(5S)-5-(ethoxymethyl)oxolan-3-yl]-3,4-dihydroxy-N'-[(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

1
References

0
Patents

648.3047 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.31198 245.4
[M+Na]+ 671.29392 237.9
[M-H]- 647.29742 253.2
[M+NH4]+ 666.33852 243.7
[M+K]+ 687.26786 239.4
[M+H-H2O]+ 631.30196 236.4
[M+HCOO]- 693.30290 254.0
[M+CH3COO]- 707.31855 266.7
[M+Na-2H]- 669.27937 237.0
[M]+ 648.30415 245.4
[M]- 648.30525 245.4
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.