CID 497915
(acetoxymethyl-hydroxy-dimethyl-methylene-[?]yl) 4-fluorobenzoate
Structural Information
- Molecular Formula
- C29H37FO5
- SMILES
- CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)OC(=O)C5=CC=C(C=C5)F)C
- InChI
- InChI=1S/C29H37FO5/c1-17-14-29-15-20(17)7-10-22(29)27(3)12-11-25(35-26(33)19-5-8-21(30)9-6-19)28(4,16-34-18(2)31)23(27)13-24(29)32/h5-6,8-9,20,22-25,32H,1,7,10-16H2,2-4H3/t20-,22-,23?,24-,25+,27-,28+,29-/m0/s1
- InChIKey
- PLJQMFWEYRJVJH-VZFHRBAASA-N
- Compound name
- [(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-fluorobenzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 485.26978 | 218.7 |
[M+Na]+ | 507.25172 | 222.4 |
[M-H]- | 483.25522 | 221.9 |
[M+NH4]+ | 502.29632 | 235.8 |
[M+K]+ | 523.22566 | 216.7 |
[M+H-H2O]+ | 467.25976 | 210.1 |
[M+HCOO]- | 529.26070 | 222.2 |
[M+CH3COO]- | 543.27635 | 238.8 |
[M+Na-2H]- | 505.23717 | 214.3 |
[M]+ | 484.26195 | 214.4 |
[M]- | 484.26305 | 214.4 |
Literature stripe
Patent stripe
No patent data available for this compound.