CID 256517

(-)-bruceol

Structural Information

Molecular Formula
C19H20O5
SMILES
CC1(C2CCC3(C(C2C4=C(O1)C=C5C(=C4O3)C=CC(=O)O5)O)C)C
InChI
InChI=1S/C19H20O5/c1-18(2)10-6-7-19(3)17(21)14(10)15-12(23-18)8-11-9(16(15)24-19)4-5-13(20)22-11/h4-5,8,10,14,17,21H,6-7H2,1-3H3
InChIKey
AINCADFEINJXSR-UHFFFAOYSA-N
Compound name
16-hydroxy-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

26
Patents

328.13107 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13835 172.0
[M+Na]+ 351.12029 181.4
[M-H]- 327.12379 176.9
[M+NH4]+ 346.16489 190.4
[M+K]+ 367.09423 180.9
[M+H-H2O]+ 311.12833 162.9
[M+HCOO]- 373.12927 179.1
[M+CH3COO]- 387.14492 182.6
[M+Na-2H]- 349.10574 181.7
[M]+ 328.13052 176.5
[M]- 328.13162 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.