CID 503809

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

Structural Information

Molecular Formula
C37H46N2O9
SMILES
CC(C)C([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/C37H46N2O9/c1-22(2)31(41)29-18-26(21-46-29)38-36(44)34(47-19-23-11-5-3-6-12-23)32(42)33(43)35(48-20-24-13-7-4-8-14-24)37(45)39-30-27-16-10-9-15-25(27)17-28(30)40/h3-16,22,26,28-35,40-43H,17-21H2,1-2H3,(H,38,44)(H,39,45)/t26?,28-,29+,30+,31?,32-,33-,34-,35-/m1/s1
InChIKey
BPMMSVNKRWBVFG-QTTSTLAXSA-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-hydroxy-2-methylpropyl)oxolan-3-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3203 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.32758 248.2
[M+Na]+ 685.30952 239.3
[M-H]- 661.31302 254.7
[M+NH4]+ 680.35412 245.3
[M+K]+ 701.28346 241.9
[M+H-H2O]+ 645.31756 240.4
[M+HCOO]- 707.31850 253.2
[M+CH3COO]- 721.33415 269.7
[M+Na-2H]- 683.29497 237.3
[M]+ 662.31975 246.0
[M]- 662.32085 246.0
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.