CID 131752355

12-methoxy-8,11,13-abietatrien-20,11-olide

Structural Information

Molecular Formula
C21H28O3
SMILES
CC(C)C1=C(C2=C3C4C(CCC(C4CCC3=C1)(C)C)C(=O)O2)OC
InChI
InChI=1S/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3
InChIKey
NRKDGGOZWKDHMW-UHFFFAOYSA-N
Compound name
14-methoxy-7,7-dimethyl-13-propan-2-yl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),11,13-trien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 179.5
[M+Na]+ 351.19308 185.5
[M-H]- 327.19658 183.8
[M+NH4]+ 346.23768 198.0
[M+K]+ 367.16702 183.0
[M+H-H2O]+ 311.20112 171.8
[M+HCOO]- 373.20206 188.8
[M+CH3COO]- 387.21771 218.0
[M+Na-2H]- 349.17853 181.7
[M]+ 328.20331 180.6
[M]- 328.20441 180.6
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.