SpectraBase Spectrum ID |
Ejnm8FotP4S |
Name |
1,1-Dimethyl-2-propenyl, 6-o-(R)-B-D-apiofuranosyl-B-D-glucopyranoside, hexaacetate |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
632.231635192 u |
Formula |
C28H40O16 |
InChI |
InChI=1S/C28H40O16/c1-10-27(8,9)44-25-23(40-17(5)32)22(39-16(4)31)21(38-15(3)30)20(42-25)11-35-26-24(41-18(6)33)28(13-37-26,43-19(7)34)12-36-14(2)29/h10,20-26H,1,11-13H2,2-9H3/t20-,21-,22+,23-,24+,25+,26-,28+/m1/s1 |
InChIKey |
SIJLWYILOZEWBW-YRFZWFCGSA-N |
Molecular Weight |
632.612 g/mol |
SMILES |
[C@@]1(OC(C=C)(C)C)([C@@]([C@]([C@@]([C@](O1)(CO[C@]1([C@@]([C@@](CO1)(COC(C)=O)OC(C)=O)(OC(C)=O)[H])[H])[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H] |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.975277 |