CID 503802

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

Structural Information

Molecular Formula
C32H44N2O10
SMILES
CC([C@@H]1C[C@@H](CO1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2C[C@H](OC2)C(C)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C32H44N2O10/c1-19(35)25-13-23(17-41-25)33-31(39)29(43-15-21-9-5-3-6-10-21)27(37)28(38)30(44-16-22-11-7-4-8-12-22)32(40)34-24-14-26(20(2)36)42-18-24/h3-12,19-20,23-30,35-38H,13-18H2,1-2H3,(H,33,39)(H,34,40)/t19?,20?,23-,24?,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
AZJOISCPLJVXFA-UWCGTTMESA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(3S,5S)-5-(1-hydroxyethyl)oxolan-3-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

616.2996 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30688 240.7
[M+Na]+ 639.28882 231.4
[M-H]- 615.29232 246.9
[M+NH4]+ 634.33342 237.4
[M+K]+ 655.26276 235.9
[M+H-H2O]+ 599.29686 232.9
[M+HCOO]- 661.29780 245.8
[M+CH3COO]- 675.31345 259.9
[M+Na-2H]- 637.27427 273.0
[M]+ 616.29905 238.3
[M]- 616.30015 238.3
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.