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]+ 377.19588 186.3
[M+Na]+ 399.17782 194.4
[M-H]- 375.18132 189.6
[M+NH4]+ 394.22242 204.4
[M+K]+ 415.15176 191.7
[M+H-H2O]+ 359.18586 182.1
[M+HCOO]- 421.18680 194.4
[M+CH3COO]- 435.20245 218.8
[M+Na-2H]- 397.16327 186.1
[M]+ 376.18805 188.1
[M]- 376.18915 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.