| SpectraBase Compound ID | FXS5QpPATa1 |
|---|---|
| InChI | InChI=1S/C68H74N8O11/c1-29-41(13-17-61(81)82)53-27-55-43(31(3)45(69-55)21-49-33(5)65(37(9)77)59(73-49)25-51-35(7)67(39(11)79)57(75-51)23-47(29)71-53)15-19-63(85)87-64(86)20-16-44-32(4)46-22-50-34(6)66(38(10)78)60(74-50)26-52-36(8)68(40(12)80)58(76-52)24-48-30(2)42(14-18-62(83)84)54(72-48)28-56(44)70-46/h21-28,37-40,71-74,77-80H,13-20H2,1-12H3,(H,81,82)(H,83,84)/b45-21-,46-22-,47-23-,48-24-,49-21-,50-22-,51-25-,52-26-,53-27-,54-28-,55-27-,56-28-,57-23-,58-24-,59-25-,60-26- |
| InChIKey | TYNVIWBYMMPBJU-QVVYMWCDSA-N |
| Mol Weight | 1179.4 g/mol |
| Molecular Formula | C68H74N8O11 |
| Exact Mass | 1178.547705 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3E0DvcArk22 |
|---|---|
| Name | Dihematoporphyrin ether tatraacid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C68H74N8O11 |
| InChI | InChI=1S/C68H74N8O11/c1-29-41(13-17-61(81)82)53-27-55-43(31(3)45(69-55)21-49-33(5)65(37(9)77)59(73-49)25-51-35(7)67(39(11)79)57(75-51)23-47(29)71-53)15-19-63(85)87-64(86)20-16-44-32(4)46-22-50-34(6)66(38(10)78)60(74-50)26-52-36(8)68(40(12)80)58(76-52)24-48-30(2)42(14-18-62(83)84)54(72-48)28-56(44)70-46/h21-28,37-40,71-74,77-80H,13-20H2,1-12H3,(H,81,82)(H,83,84)/b45-21-,46-22-,47-23-,48-24-,49-21-,50-22-,51-25-,52-26-,53-27-,54-28-,55-27-,56-28-,57-23-,58-24-,59-25-,60-26- |
| InChIKey | TYNVIWBYMMPBJU-QVVYMWCDSA-N |
| Molecular Weight | 1179.385 g/mol |
| SMILES | [nH]1c2cc3nc(cc4c(c(c(cc5c(CCC(OC(CCc6c7cc8c(c(c(cc9c(C(O)C)c(c(cc%10c(c(c(cc(c6C)n7)[nH]%10)C)C(O)C)n9)C)[nH]8)C)CCC(=O)O)=O)=O)c(c(cc1c(c2C(O)C)C)n5)C)[nH]4)CCC(=O)O)C)c(c3C)C(O)C |
| SPLASH | splash10-001i-0900060000-46d4ba653dd5aa5c1fba |
| Source of Spectrum | B-43-1907-1 |
| Synonyms | 3-{20-[3-({3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoyl}oxy)-3-oxopropyl]-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl}propanoic acid |
| Wiley ID | 1418679 |