CID 503799

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

Structural Information

Molecular Formula
C36H48N2O10
SMILES
C=CCOC[C@@H]1C[C@@H](CO1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC2C[C@H](OC2)COCC=C)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C36H48N2O10/c1-3-15-43-23-29-17-27(21-45-29)37-35(41)33(47-19-25-11-7-5-8-12-25)31(39)32(40)34(48-20-26-13-9-6-10-14-26)36(42)38-28-18-30(46-22-28)24-44-16-4-2/h3-14,27-34,39-40H,1-2,15-24H2,(H,37,41)(H,38,42)/t27-,28?,29-,30-,31+,32+,33+,34+/m0/s1
InChIKey
XKFFOYGHNKSLLI-YEWWNNNASA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.3309 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.33818 256.8
[M+Na]+ 691.32012 247.7
[M-H]- 667.32362 264.6
[M+NH4]+ 686.36472 252.5
[M+K]+ 707.29406 249.9
[M+H-H2O]+ 651.32816 247.3
[M+HCOO]- 713.32910 265.6
[M+CH3COO]- 727.34475 271.0
[M+Na-2H]- 689.30557 246.3
[M]+ 668.33035 258.4
[M]- 668.33145 258.4
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.