CID 503800

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

Structural Information

Molecular Formula
C32H44N2O10
SMILES
COC[C@@H]1C[C@@H](CO1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2C[C@H](OC2)COC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C32H44N2O10/c1-39-19-25-13-23(17-41-25)33-31(37)29(43-15-21-9-5-3-6-10-21)27(35)28(36)30(44-16-22-11-7-4-8-12-22)32(38)34-24-14-26(20-40-2)42-18-24/h3-12,23-30,35-36H,13-20H2,1-2H3,(H,33,37)(H,34,38)/t23-,24?,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
RWMTVNAIVWRATA-WKQZZYIBSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(3S,5S)-5-(methoxymethyl)oxolan-3-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

616.2996 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30688 241.5
[M+Na]+ 639.28882 233.7
[M-H]- 615.29232 250.2
[M+NH4]+ 634.33342 239.6
[M+K]+ 655.26276 237.7
[M+H-H2O]+ 599.29686 232.6
[M+HCOO]- 661.29780 251.4
[M+CH3COO]- 675.31345 261.1
[M+Na-2H]- 637.27427 232.8
[M]+ 616.29905 243.4
[M]- 616.30015 243.4
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.