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

compound 2d structure
1
Annotation Hits

12
References

51
Patents

532.3036 Da
Monoisotopic Mass

3.4
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe