CID 503808

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

Structural Information

Molecular Formula
C35H42N2O9
SMILES
CC([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)O
InChI
InChI=1S/C35H42N2O9/c1-21(38)28-17-25(20-44-28)36-34(42)32(45-18-22-10-4-2-5-11-22)30(40)31(41)33(46-19-23-12-6-3-7-13-23)35(43)37-29-26-15-9-8-14-24(26)16-27(29)39/h2-15,21,25,27-33,38-41H,16-20H2,1H3,(H,36,42)(H,37,43)/t21?,25?,27-,28+,29+,30-,31-,32-,33-/m1/s1
InChIKey
CWXDOPVDQZADFF-KUUMMENKSA-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-(1-hydroxyethyl)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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.29628 240.3
[M+Na]+ 657.27822 232.6
[M-H]- 633.28172 247.2
[M+NH4]+ 652.32282 238.6
[M+K]+ 673.25216 234.6
[M+H-H2O]+ 617.28626 232.3
[M+HCOO]- 679.28720 246.9
[M+CH3COO]- 693.30285 263.4
[M+Na-2H]- 655.26367 231.2
[M]+ 634.28845 238.0
[M]- 634.28955 238.0
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.