CID 57398142
Berkeleyone b
Structural Information
- Molecular Formula
- C26H34O7
- SMILES
- C[C@@]12CCC(=O)OC(C1=CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C
- InChI
- InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23+,24-,25-,26-/m0/s1
- InChIKey
- IWYHWTWGKBGNTO-GSISZECUSA-N
- Compound name
- methyl (1R,2S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 459.23772 | 190.2 |
[M+Na]+ | 481.21966 | 199.4 |
[M-H]- | 457.22316 | 194.5 |
[M+NH4]+ | 476.26426 | 211.0 |
[M+K]+ | 497.19360 | 198.3 |
[M+H-H2O]+ | 441.22770 | 185.6 |
[M+HCOO]- | 503.22864 | 194.3 |
[M+CH3COO]- | 517.24429 | 235.7 |
[M+Na-2H]- | 479.20511 | 195.8 |
[M]+ | 458.22989 | 191.0 |
[M]- | 458.23099 | 191.0 |
Literature stripe
Patent stripe
No patent data available for this compound.