CID 503805

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

Structural Information

Molecular Formula
C37H44N2O9
SMILES
C=CCOC[C@@H]1CC(CO1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)OCC4=CC=CC=C4)O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C37H44N2O9/c1-2-17-45-23-28-19-27(22-46-28)38-36(43)34(47-20-24-11-5-3-6-12-24)32(41)33(42)35(48-21-25-13-7-4-8-14-25)37(44)39-31-29-16-10-9-15-26(29)18-30(31)40/h2-16,27-28,30-35,40-42H,1,17-23H2,(H,38,43)(H,39,44)/t27?,28-,30+,31-,32+,33+,34+,35+/m0/s1
InChIKey
SLMILWXBSVGQNP-XRANDLKASA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3047 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.31198 249.0
[M+Na]+ 683.29392 241.4
[M-H]- 659.29742 256.6
[M+NH4]+ 678.33852 246.8
[M+K]+ 699.26786 242.2
[M+H-H2O]+ 643.30196 240.0
[M+HCOO]- 705.30290 257.4
[M+CH3COO]- 719.31855 269.0
[M+Na-2H]- 681.27937 240.1
[M]+ 660.30415 248.6
[M]- 660.30525 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.