CID 497917
(acetoxymethyl-hydroxy-dimethyl-methylene-[?]yl) 4-chlorobenzoate
Structural Information
- Molecular Formula
- C29H37ClO5
- 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)Cl)C
- InChI
- InChI=1S/C29H37ClO5/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
- LZLRZLCMPRDAHP-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-chlorobenzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 501.24022 | 220.6 |
[M+Na]+ | 523.22216 | 225.1 |
[M-H]- | 499.22566 | 225.2 |
[M+NH4]+ | 518.26676 | 238.1 |
[M+K]+ | 539.19610 | 218.5 |
[M+H-H2O]+ | 483.23020 | 213.8 |
[M+HCOO]- | 545.23114 | 221.1 |
[M+CH3COO]- | 559.24679 | 239.6 |
[M+Na-2H]- | 521.20761 | 216.5 |
[M]+ | 500.23239 | 219.7 |
[M]- | 500.23349 | 219.7 |
Literature stripe
Patent stripe
No patent data available for this compound.