CID 6438139

Eupatoriopicrine

Structural Information

Molecular Formula
C20H26O6
SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2
InChI
InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9-,13-6-,15-7+/t16-,17-,18+/m1/s1
InChIKey
VWJYWGYJIDQUEG-UPCUBGMPSA-N
Compound name
[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

362.17294 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 184.1
[M+Na]+ 385.16216 191.0
[M+NH4]+ 380.20676 187.0
[M+K]+ 401.13610 189.5
[M-H]- 361.16566 183.2
[M+Na-2H]- 383.14761 181.7
[M]+ 362.17239 184.0
[M]- 362.17349 184.0
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

No patent data available for this compound.