CID 3042240
5,6-ethylidene-grayanotoxin iii
Structural Information
- Molecular Formula
- C22H36O6
- SMILES
- CC1O[C@@H]2CC34C[C@@](C([C@@H]3O)CC[C@H]4[C@@]([C@H]5C2(O1)C([C@H](C5)O)(C)C)(C)O)(C)O
- InChI
- InChI=1S/C22H36O6/c1-11-27-16-9-21-10-19(4,25)12(17(21)24)6-7-13(21)20(5,26)14-8-15(23)18(2,3)22(14,16)28-11/h11-17,23-26H,6-10H2,1-5H3/t11?,12?,13-,14-,15-,16+,17-,19+,20+,21?,22?/m0/s1
- InChIKey
- YVXPTZDFOGVPAR-RRPUXGMQSA-N
- Compound name
- (3R,9S,11S,12R,13R,17R,19S)-5,8,8,12,17-pentamethyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadecane-9,12,17,19-tetrol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 397.25848 | 191.4 |
[M+Na]+ | 419.24042 | 198.6 |
[M-H]- | 395.24392 | 195.5 |
[M+NH4]+ | 414.28502 | 214.7 |
[M+K]+ | 435.21436 | 193.1 |
[M+H-H2O]+ | 379.24846 | 190.3 |
[M+HCOO]- | 441.24940 | 194.0 |
[M+CH3COO]- | 455.26505 | 199.2 |
[M+Na-2H]- | 417.22587 | 191.7 |
[M]+ | 396.25065 | 188.6 |
[M]- | 396.25175 | 188.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.