CID 503801

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

Structural Information

Molecular Formula
C34H48N2O10
SMILES
CCOC[C@@H]1C[C@@H](CO1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2C[C@H](OC2)COCC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H48N2O10/c1-3-41-21-27-15-25(19-43-27)35-33(39)31(45-17-23-11-7-5-8-12-23)29(37)30(38)32(46-18-24-13-9-6-10-14-24)34(40)36-26-16-28(44-20-26)22-42-4-2/h5-14,25-32,37-38H,3-4,15-22H2,1-2H3,(H,35,39)(H,36,40)/t25-,26?,27-,28-,29+,30+,31+,32+/m0/s1
InChIKey
KMCWZHPLLICHPE-OLMABHHBSA-N
Compound name
(2R,3R,4R,5R)-N-[(3S,5S)-5-(ethoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(ethoxymethyl)oxolan-3-yl]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.3309 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.33818 249.7
[M+Na]+ 667.32012 240.9
[M-H]- 643.32362 257.9
[M+NH4]+ 662.36472 246.6
[M+K]+ 683.29406 244.6
[M+H-H2O]+ 627.32816 240.4
[M+HCOO]- 689.32910 258.9
[M+CH3COO]- 703.34475 266.5
[M+Na-2H]- 665.30557 240.1
[M]+ 644.33035 252.1
[M]- 644.33145 252.1
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.