CID 503803

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

Structural Information

Molecular Formula
C36H52N2O10
SMILES
CC(C)C([C@@H]1C[C@@H](CO1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2C[C@H](OC2)C(C(C)C)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H52N2O10/c1-21(2)29(39)27-15-25(19-45-27)37-35(43)33(47-17-23-11-7-5-8-12-23)31(41)32(42)34(48-18-24-13-9-6-10-14-24)36(44)38-26-16-28(46-20-26)30(40)22(3)4/h5-14,21-22,25-34,39-42H,15-20H2,1-4H3,(H,37,43)(H,38,44)/t25-,26?,27-,28-,29?,30?,31+,32+,33+,34+/m0/s1
InChIKey
UALNQJIMWURDJX-AJFOMKBOSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(3S,5S)-5-(1-hydroxy-2-methylpropyl)oxolan-3-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

672.3622 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.36948 262.5
[M+Na]+ 695.35142 264.4
[M-H]- 671.35492 267.4
[M+NH4]+ 690.39602 266.2
[M+K]+ 711.32536 266.4
[M+H-H2O]+ 655.35946 244.2
[M+HCOO]- 717.36040 267.0
[M+CH3COO]- 731.37605 272.5
[M+Na-2H]- 693.33687 285.8
[M]+ 672.36165 293.0
[M]- 672.36275 293.0
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.