CID 13797598
Neosolaniol 8-butyrate
Structural Information
- Molecular Formula
- C23H32O9
- SMILES
- CCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2([C@]34CO4)C)OC(=O)C)O)COC(=O)C
- InChI
- InChI=1S/C23H32O9/c1-6-7-17(26)31-15-9-22(10-28-13(3)24)16(8-12(15)2)32-20-18(27)19(30-14(4)25)21(22,5)23(20)11-29-23/h8,15-16,18-20,27H,6-7,9-11H2,1-5H3/t15-,16+,18+,19+,20+,21+,22+,23-/m0/s1
- InChIKey
- QAZLVSRKBUTUHB-MXINJKJASA-N
- Compound name
- [(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] butanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 453.21190 | 200.5 |
[M+Na]+ | 475.19384 | 207.5 |
[M-H]- | 451.19734 | 206.4 |
[M+NH4]+ | 470.23844 | 211.6 |
[M+K]+ | 491.16778 | 209.1 |
[M+H-H2O]+ | 435.20188 | 198.4 |
[M+HCOO]- | 497.20282 | 206.7 |
[M+CH3COO]- | 511.21847 | 232.3 |
[M+Na-2H]- | 473.17929 | 202.2 |
[M]+ | 452.20407 | 212.5 |
[M]- | 452.20517 | 212.5 |
Literature stripe
Patent stripe
No patent data available for this compound.