CID 85219724

33-deoxy-33-hydroperoxyfurohyperforin

Structural Information

Molecular Formula
C35H52O6
SMILES
CC(C)C(=O)C12C(=O)C(=C3C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)OO)CC=C(C)C
InChI
InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3
InChIKey
CSWYLIDLQDJVCQ-UHFFFAOYSA-N
Compound name
3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

568.3764 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.38368 232.9
[M+Na]+ 591.36562 235.8
[M+NH4]+ 586.41022 238.4
[M+K]+ 607.33956 229.8
[M-H]- 567.36912 229.8
[M+Na-2H]- 589.35107 230.2
[M]+ 568.37585 232.4
[M]- 568.37695 232.4
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

No patent data available for this compound.