| SpectraBase Compound ID | 6CgMb4zHEKe |
|---|---|
| InChI | InChI=1S/C56H58N12O8S2/c1-29-21-23-57-55(59-29)67-77(73,74)39-13-9-37(10-14-39)61-51(71)19-17-41-31(3)43-25-45-33(5)53(35(7)69)50(65-45)27-46-34(6)54(36(8)70)49(66-46)26-44-32(4)42(48(64-44)28-47(41)63-43)18-20-52(72)62-38-11-15-40(16-12-38)78(75,76)68-56-58-24-22-30(2)60-56/h9-16,21-28,35-36,64-65,69-70H,17-20H2,1-8H3,(H,61,71)(H,62,72)(H,57,59,67)(H,58,60,68)/b43-25-,44-26-,45-25-,46-27-,47-28-,48-28-,49-26-,50-27- |
| InChIKey | DJTHLQXACBAUJW-BNWFVTGFSA-N |
| Mol Weight | 1091.3 g/mol |
| Molecular Formula | C56H58N12O8S2 |
| Exact Mass | 1090.394199 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JDZTXSYVjCh |
|---|---|
| Name | Hematoporphyrin phenylsulphamerazine dev |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C56H58N12O8S2 |
| InChI | InChI=1S/C56H58N12O8S2/c1-29-21-23-57-55(59-29)67-77(73,74)39-13-9-37(10-14-39)61-51(71)19-17-41-31(3)43-25-45-33(5)53(35(7)69)50(65-45)27-46-34(6)54(36(8)70)49(66-46)26-44-32(4)42(48(64-44)28-47(41)63-43)18-20-52(72)62-38-11-15-40(16-12-38)78(75,76)68-56-58-24-22-30(2)60-56/h9-16,21-28,35-36,64-65,69-70H,17-20H2,1-8H3,(H,61,71)(H,62,72)(H,57,59,67)(H,58,60,68)/b43-25-,44-26-,45-25-,46-27-,47-28-,48-28-,49-26-,50-27- |
| InChIKey | DJTHLQXACBAUJW-BNWFVTGFSA-N |
| Molecular Weight | 1091.276 g/mol |
| SMILES | N(S(c1ccc(NC(CCc2c3cc4c(c(c(cc5c(C(O)C)c(c(cc6c(c(c(cc(c2C)n3)[nH]6)C)C(O)C)n5)C)[nH]4)C)CCC(Nc2ccc(S(Nc3nc(C)ccn3)(=O)=O)cc2)=O)=O)cc1)(=O)=O)c1nc(C)ccn1 |
| SPLASH | splash10-074i-9000000002-a7a2a6962c9640b45840 |
| Source of Spectrum | Y1-41-390-2 |
| Wiley ID | 1564923 |