| SpectraBase Spectrum ID |
8AftzkabZtr |
| Name |
5,10-seco-Cholest-1(10)-ene-3.beta.,5.alpha.-diol - 3-acetate - 5-(p-nitrobenzoate) |
| Comments |
Note: The molecular formula of the structure shown is C36H53NO6 - which differs from the formula reported for the mass spectrum (C39H17NO7) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C39H17NO7 |
| InChI |
InChI=1S/C36H53NO6/c1-23(2)8-7-9-25(4)33-18-19-34-32-17-16-30(43-35(39)27-11-13-28(14-12-27)37(40)41)22-29(42-26(5)38)15-10-24(3)31(32)20-21-36(33,34)6/h10-14,23,25,29-34H,7-9,15-22H2,1-6H3/b24-10-/t25-,29+,30+,31-,32-,33-,34+,36-/m1/s1 |
| InChIKey |
QYPKSCHJFLCMCK-YPXDVNNVSA-N |
| Molecular Weight |
595.821 g/mol |
| SMILES |
[C@]1(C\C=C/([C@]2(CC[C@@]3([C@](CC[C@]3([C@@]2(CC[C@@](C1)(OC(c1ccc(cc1)N(=O)=O)=O)[H])[H])[H])([C@@](CCCC(C)C)(C)[H])[H])C)[H])C)(OC(C)=O)[H] |
| SPLASH |
splash10-03di-0002009000-76f001db0f6728af3f00 |
| Source of Spectrum |
Y5-58-863-4 |
| Wiley ID |
879326 |
