CID 3073217
Epicochlioquinone a
Structural Information
- Molecular Formula
- C30H44O8
- SMILES
- CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C
- InChI
- InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30-/m0/s1
- InChIKey
- UWSYUCZPPVXEKW-UDLMDNSSSA-N
- Compound name
- [(2S,3R,4S)-2-[(3R,4aR,6aS,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 533.31088 | 224.1 |
[M+Na]+ | 555.29282 | 225.7 |
[M-H]- | 531.29632 | 225.7 |
[M+NH4]+ | 550.33742 | 232.3 |
[M+K]+ | 571.26676 | 227.3 |
[M+H-H2O]+ | 515.30086 | 218.7 |
[M+HCOO]- | 577.30180 | 221.2 |
[M+CH3COO]- | 591.31745 | 252.8 |
[M+Na-2H]- | 553.27827 | 221.8 |
[M]+ | 532.30305 | 225.4 |
[M]- | 532.30415 | 225.4 |