| SpectraBase Spectrum ID |
GJKwf7xoxMH |
| Name |
Nigrosporoate A, diacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
452.087409947 u |
| Formula |
C21H21ClO9 |
| InChI |
InChI=1S/C21H21ClO9/c1-10-7-13(29-11(2)23)8-16(27-5)19(10)31-20-17(21(25)28-6)14(30-12(3)24)9-15(26-4)18(20)22/h7-9H,1-6H3 |
| InChIKey |
CNWJZCNWOXLFLA-UHFFFAOYSA-N |
| Molecular Weight |
452.843 g/mol |
| SMILES |
C1(=C(C(=CC(=C1)OC(=O)C)C)OC1=C(C(=CC(=C1Cl)OC)OC(=O)C)C(OC)=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.884785 |
