| SpectraBase Compound ID | FXMMIM1K9QB |
|---|---|
| InChI | InChI=1S/C31H38O14/c1-40-20-12-16(8-10-18(20)42-30-28(38)26(36)24(34)22(14-32)44-30)6-4-3-5-7-17-9-11-19(21(13-17)41-2)43-31-29(39)27(37)25(35)23(15-33)45-31/h4,6,8-13,22-39H,3,14-15H2,1-2H3/b6-4+/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 |
| InChIKey | NWLHGOCWFQDYAG-VBWHWWQFSA-N |
| Mol Weight | 634.6 g/mol |
| Molecular Formula | C31H38O14 |
| Exact Mass | 634.226156 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | K8OQIEYAXOR |
|---|---|
| Name | .beta.-D-Glucopyranoside, 1-penten-4-yne-1,5-diylbis(2-methoxy-4,1-phenylene) bis-, (E)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 634.226155890 u |
| Formula | C31H38O14 |
| InChI | InChI=1S/C31H38O14/c1-40-20-12-16(8-10-18(20)42-30-28(38)26(36)24(34)22(14-32)44-30)6-4-3-5-7-17-9-11-19(21(13-17)41-2)43-31-29(39)27(37)25(35)23(15-33)45-31/h4,6,8-13,22-39H,3,14-15H2,1-2H3/b6-4+/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 |
| InChIKey | NWLHGOCWFQDYAG-VBWHWWQFSA-N |
| Molecular Weight | 634.631 g/mol |
| SMILES | [C@]1([C@@]([C@@](O)([C@@]([C@](O1)(CO)[H])(O)[H])[H])(O)[H])(OC=1C(=CC(\C=C\CC#CC=2C=C(OC)C(O[C@]3([C@@]([C@@](O)([C@@]([C@](O3)(CO)[H])(O)[H])[H])(O)[H])[H])=CC2)=CC1)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.852655 |