| SpectraBase Compound ID | CwsEnTtG76C |
|---|---|
| InChI | InChI=1S/C42H48N4O10/c1-21-26(11-15-36(48)53-6)33-20-31-23(3)28(13-17-38(50)55-8)41(45-31)39(42(51)56-9)40-24(4)27(12-16-37(49)54-7)34(46-40)19-30-22(2)25(10-14-35(47)52-5)32(44-30)18-29(21)43-33/h18-20,43,46H,10-17H2,1-9H3/b29-18-,30-19-,31-20-,32-18-,33-20-,34-19-,40-39+,41-39+ |
| InChIKey | AOOBQTLNHMSJAQ-RMPODJFPSA-N |
| Mol Weight | 768.9 g/mol |
| Molecular Formula | C42H48N4O10 |
| Exact Mass | 768.337044 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6RT4tP2QTXX |
|---|---|
| Name | Pentacarboxylic-copro-porphyrin-1-permethylester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 768.337043752 u |
| Formula | C42H48N4O10 |
| InChI | InChI=1S/C42H48N4O10/c1-21-26(11-15-36(48)53-6)33-20-31-23(3)28(13-17-38(50)55-8)41(45-31)39(42(51)56-9)40-24(4)27(12-16-37(49)54-7)34(46-40)19-30-22(2)25(10-14-35(47)52-5)32(44-30)18-29(21)43-33/h18-20,43,46H,10-17H2,1-9H3/b29-18-,30-19-,31-20-,32-18-,33-20-,34-19-,40-39+,41-39+ |
| InChIKey | AOOBQTLNHMSJAQ-RMPODJFPSA-N |
| Molecular Weight | 768.864 g/mol |
| SMILES | C12=C(C=3NC(C=C4N=C(C=C5NC(=CC(=N2)C(=C1CCC(=O)OC)C)C(=C5C)CCC(=O)OC)C(=C4C)CCC(=O)OC)=C(C3C)CCC(=O)OC)C(=O)OC |