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

31
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

literature stripe

Patent stripe

patents stripe