| SpectraBase Compound ID | 48ST3dDW8eK |
|---|---|
| InChI | InChI=1S/C72H128O40/c1-73-25-33-41-49(81-9)57(89-17)65(97-33)106-42-34(26-74-2)99-67(59(91-19)50(42)82-10)108-44-36(28-76-4)101-69(61(93-21)52(44)84-12)110-46-38(30-78-6)103-71(63(95-23)54(46)86-14)112-48-40(32-80-8)104-72(64(96-24)56(48)88-16)111-47-39(31-79-7)102-70(62(94-22)55(47)87-15)109-45-37(29-77-5)100-68(60(92-20)53(45)85-13)107-43-35(27-75-3)98-66(105-41)58(90-18)51(43)83-11/h33-72H,25-32H2,1-24H3/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1 |
| InChIKey | JOHZOQCMGQMKML-BKYZDZJUSA-N |
| Mol Weight | 1633.8 g/mol |
| Molecular Formula | C72H128O40 |
| Exact Mass | 1632.798189 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KEzAjYsCFKv |
|---|---|
| Name | Gamma-methyl-cyclodextrin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1632.798188882 u |
| Formula | C72H128O40 |
| InChI | InChI=1S/C72H128O40/c1-73-25-33-41-49(81-9)57(89-17)65(97-33)106-42-34(26-74-2)99-67(59(91-19)50(42)82-10)108-44-36(28-76-4)101-69(61(93-21)52(44)84-12)110-46-38(30-78-6)103-71(63(95-23)54(46)86-14)112-48-40(32-80-8)104-72(64(96-24)56(48)88-16)111-47-39(31-79-7)102-70(62(94-22)55(47)87-15)109-45-37(29-77-5)100-68(60(92-20)53(45)85-13)107-43-35(27-75-3)98-66(105-41)58(90-18)51(43)83-11/h33-72H,25-32H2,1-24H3/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1 |
| InChIKey | JOHZOQCMGQMKML-BKYZDZJUSA-N |
| Molecular Weight | 1633.776 g/mol |
| Nominal Mass | 1632 u |
| SMILES | [C@]12(O[C@@]([C@]([C@@]([C@]2(OC)[H])(OC)[H])(O[C@@]2([C@@]([C@]([C@@]([C@](O2)(COC)[H])(O[C@@]2([C@@]([C@]([C@@]([C@](O2)(COC)[H])(O[C@@]2([C@@]([C@]([C@@]([C@](O2)(COC)[H])(O[C@]2(O[C@@]([C@]([C@@]([C@]2(OC)[H])(OC)[H])(O[C@]2(O[C@@]([C@]([C@@]([C@]2(OC)[H])(OC)[H])(O[C@]2(O[C@@]([C@]([C@@]([C@]2(OC)[H])(OC)[H])(O[C@]2(O[C@@]([C@@](O1)([C@@]([C@]2(OC)[H])(OC)[H])[H])(COC)[H])[H])[H])(COC)[H])[H])[H])(COC)[H])[H])[H])(COC)[H])[H])[H])(OC)[H])(OC)[H])[H])[H])(OC)[H])(OC)[H])[H])[H])(OC)[H])(OC)[H])[H])[H])(COC)[H])[H] |