CID 76401227

11,12-dihydroxy-7,14-dimethoxy-8,11,13-abietatrien-20,6-olide

Structural Information

Molecular Formula
C22H30O6
SMILES
CC(C)C1=C(C2=C(C(=C1O)O)C34CCCC(C3C(C2OC)OC4=O)(C)C)OC
InChI
InChI=1S/C22H30O6/c1-10(2)11-14(23)15(24)13-12(16(11)26-5)17(27-6)18-19-21(3,4)8-7-9-22(13,19)20(25)28-18/h10,17-19,23-24H,7-9H2,1-6H3
InChIKey
DHNUPRDARUHAJK-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-6,8-dimethoxy-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

2
Patents

390.20422 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21150 189.8
[M+Na]+ 413.19344 197.9
[M-H]- 389.19694 194.2
[M+NH4]+ 408.23804 208.0
[M+K]+ 429.16738 195.6
[M+H-H2O]+ 373.20148 185.0
[M+HCOO]- 435.20242 199.1
[M+CH3COO]- 449.21807 223.7
[M+Na-2H]- 411.17889 189.5
[M]+ 390.20367 193.6
[M]- 390.20477 193.6
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