CID 131751217

11,12,14-trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olide

Structural Information

Molecular Formula
C21H28O6
SMILES
CC(C)C1=C(C2=C(C(=C1O)O)C34CCCC(C3C(C2OC)OC4=O)(C)C)O
InChI
InChI=1S/C21H28O6/c1-9(2)10-13(22)11-12(15(24)14(10)23)21-8-6-7-20(3,4)18(21)17(16(11)26-5)27-19(21)25/h9,16-18,22-24H,6-8H2,1-5H3
InChIKey
LBJNLIBZUVWVTE-UHFFFAOYSA-N
Compound name
3,4,6-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1886 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.195876 186.3
[M+Na]+ 399.177818 194.4
[M-H]- 375.181324 189.6
[M+NH4]+ 394.222423 204.4
[M+K]+ 415.151758 191.7
[M+H-H2O]+ 359.185860 182.1
[M+HCOO]- 421.186801 194.4
[M+CH3COO]- 435.202451 218.8
[M+Na-2H]- 397.163266 186.1
[M]+ 376.18805142 188.1
[M]- 376.18914858 188.1
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.