| SpectraBase Compound ID | EmtSOSjq64v |
|---|---|
| InChI | InChI=1S/C34H36N4O6.Fe/c1-6-20-16(2)25-13-30-34(31(40)15-39)19(5)26(38-30)11-23-17(3)21(7-9-32(41)42)28(36-23)14-29-22(8-10-33(43)44)18(4)24(37-29)12-27(20)35-25;/h6,11-14,31,39-40H,1,7-10,15H2,2-5H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-13-,26-11-,27-12-,28-14-,29-14-,30-13-; |
| InChIKey | CHINNNJGPRSIIC-KHNRHMEPSA-L |
| Mol Weight | 650.5 g/mol |
| Molecular Formula | C34H34FeN4O6 |
| Exact Mass | 650.182771 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6935eudBbWj |
|---|---|
| Name | 12-[1',2'-Dihydroxyethyl)-modified HEME |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H34FeN4O6 |
| InChI | InChI=1S/C34H36N4O6.Fe/c1-6-20-16(2)25-13-30-34(31(40)15-39)19(5)26(38-30)11-23-17(3)21(7-9-32(41)42)28(36-23)14-29-22(8-10-33(43)44)18(4)24(37-29)12-27(20)35-25;/h6,11-14,31,39-40H,1,7-10,15H2,2-5H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-13-,26-11-,27-12-,28-14-,29-14-,30-13-; |
| InChIKey | CHINNNJGPRSIIC-KHNRHMEPSA-L |
| Molecular Weight | 650.513 g/mol |
| SMILES | OC(CCc1c(c2[n]3c1cc1nc(cc4[n](c(c(C(CO)O)c4C)cc4nc(c2)c(c4C)C=C)[Fe]3)c(c1CCC(=O)O)C)C)=O |
| SPLASH | splash10-0udi-0000009000-2897d9b3beebe975b792 |
| Source of Spectrum | C-129-1668-25 |
| Wiley ID | 1701916 |