CID 21596475

3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CC[C@@H]([C@@]4(C(=O)O3)C)O)C)C1)C=C
InChI
InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1
InChIKey
SPZLJXUKZRAIQP-KSYFULEYSA-N
Compound name
(1R,2R,5R,9R,12R,13S,16R)-5-ethenyl-13-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

316.20386 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 176.1
[M+Na]+ 339.19308 185.6
[M+NH4]+ 334.23768 189.2
[M+K]+ 355.16702 175.1
[M-H]- 315.19658 178.8
[M+Na-2H]- 337.17853 178.4
[M]+ 316.20331 178.6
[M]- 316.20441 178.6
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

No patent data available for this compound.