CID 503806

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

Structural Information

Molecular Formula
C35H42N2O9
SMILES
COC[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/C35H42N2O9/c1-43-21-26-17-25(20-44-26)36-34(41)32(45-18-22-10-4-2-5-11-22)30(39)31(40)33(46-19-23-12-6-3-7-13-23)35(42)37-29-27-15-9-8-14-24(27)16-28(29)38/h2-15,25-26,28-33,38-40H,16-21H2,1H3,(H,36,41)(H,37,42)/t25?,26-,28+,29-,30+,31+,32+,33+/m0/s1
InChIKey
YHLIMXJNBLCCSZ-DKIORXOWSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(5S)-5-(methoxymethyl)oxolan-3-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.289 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.29628 241.4
[M+Na]+ 657.27822 234.4
[M-H]- 633.28172 249.4
[M+NH4]+ 652.32282 240.3
[M+K]+ 673.25216 236.0
[M+H-H2O]+ 617.28626 232.6
[M+HCOO]- 679.28720 250.3
[M+CH3COO]- 693.30285 264.0
[M+Na-2H]- 655.26367 233.4
[M]+ 634.28845 241.1
[M]- 634.28955 241.1
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.