![7-Oxabicyclo[4.1.0]heptane, 8'-apo-.beta.,.psi.-carotenoic acid deriv.](/api/spectrum/3EW3Ittecah/structure.png?h=300&w=458 "7-Oxabicyclo[4.1.0]heptane, 8'-apo-.beta.,.psi.-carotenoic acid deriv.")
| SpectraBase Compound ID | CE2rwzZuKP1 |
|---|---|
| InChI | InChI=1S/C31H42O4/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(33)34-8)15-11-16-25(3)19-20-31-29(5,6)21-27(32)22-30(31,7)35-31/h9-20,27,32H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14-,25-16+,26-18+/t27-,30+,31-/m0/s1 |
| InChIKey | BGVUGHVNAOZVOG-SIFTXYROSA-N |
| Mol Weight | 478.7 g/mol |
| Molecular Formula | C31H42O4 |
| Exact Mass | 478.30831 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3EW3Ittecah |
|---|---|
| Name | 7-Oxabicyclo[4.1.0]heptane, 8'-apo-.beta.,.psi.-carotenoic acid deriv. |
| Alternate Name(s) | 8'-Apo-.beta.,.psi.-carotenoic acid, 5,6-epoxy-5,6-dihydro-3-hydroxy-, methyl ester, (3S,5R,6S)- Methyl (1'S,2'R,4'S,all E)-17-(1',2'-epoxy-4'-hydroxy-2',6',6'-trimethylcyclohexyl)-2,6,11,15--tetramethylheptadeca 2,4,6,8,10,12,14,16-octaenate methyl (2E,4E,6Z,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenoate |
| CAS Registry Number | 123393-37-3 |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H42O4 |
| InChI | InChI=1S/C31H42O4/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(33)34-8)15-11-16-25(3)19-20-31-29(5,6)21-27(32)22-30(31,7)35-31/h9-20,27,32H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14-,25-16+,26-18+/t27-,30+,31-/m0/s1 |
| InChIKey | BGVUGHVNAOZVOG-SIFTXYROSA-N |
| Molecular Weight | 478.673 g/mol |
| SMILES | O[C@]1(CC([C@]2([C@](C1)(C)O2)\C=C\C(=C\C=C\C(=C\C=C\C=C/(\C=C\C=C\(C(=O)OC)C)C)C)C)(C)C)[H] |
| SPLASH | splash10-004i-0003900000-572b6a4013af53412aeb |
| Source of Spectrum | H-71-1994-14 |
| Wiley ID | 1394885 |