| SpectraBase Spectrum ID |
3UjrbkSJyC |
| Name |
Colupulone |
| CAS Registry Number |
468-27-9 |
| Classification |
Chemical |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
400.261359635 u |
| Formula |
C25H36O4 |
| InChI |
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3 |
| InChIKey |
UNCDMWKTFLUPHZ-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
400.559 g/mol |
| Nominal Mass |
400 u |
| Quality |
991 |
| Retention Index |
2866 |
| SMILES |
OC=1C(C(C(=C(C1CC=C(C)C)O)C(C(C)C)=O)=O)(CC=C(C)C)CC=C(C)C |
| SPLASH |
splash10-00pl-6491000000-78feb2eeb48d7dd68606 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
NSC 650561
3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Technique |
GC/MS |
| Wiley ID |
DD2024_032525 |
