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]+ 329.211136 179.5
[M+Na]+ 351.193078 185.5
[M-H]- 327.196584 183.8
[M+NH4]+ 346.237683 198.0
[M+K]+ 367.167018 183.0
[M+H-H2O]+ 311.201120 171.8
[M+HCOO]- 373.202061 188.8
[M+CH3COO]- 387.217711 218.0
[M+Na-2H]- 349.178526 181.7
[M]+ 328.20331142 180.6
[M]- 328.20440858 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.