| SpectraBase Spectrum ID |
B4h8uGvd3TY |
| Name |
Lanceoloside A, 5ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
602.163555632 u |
| Formula |
C29H30O14 |
| InChI |
InChI=1S/C29H30O14/c1-15(30)37-21-8-6-20(7-9-21)28(35)36-14-24-25(39-17(3)32)26(40-18(4)33)27(41-19(5)34)29(43-24)42-23-12-10-22(11-13-23)38-16(2)31/h6-13,24-27,29H,14H2,1-5H3/t24-,25-,26+,27-,29-/m1/s1 |
| InChIKey |
NRQKYXAATWBBGD-LJNCTHMASA-N |
| Molecular Weight |
602.545 g/mol |
| SMILES |
[C@@]1(OC2=CC=C(C=C2)OC(=O)C)([C@@]([C@]([C@@]([C@](O1)(COC(C1=CC=C(C=C1)OC(=O)C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.897251 |
