CID 15127669

Pentalenolactone d(1-)

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@@H]1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C
InChI
InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8-,9-,11+,15-/m1/s1
InChIKey
MRLXXQBBRNRWDA-LIEMUPCESA-N
Compound name
(1S,4aR,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

264.13617 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 158.2
[M+Na]+ 287.12539 166.4
[M+NH4]+ 282.16999 168.5
[M+K]+ 303.09933 162.4
[M-H]- 263.12889 159.7
[M+Na-2H]- 285.11084 160.5
[M]+ 264.13562 159.8
[M]- 264.13672 159.8
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