CID 11065764

Pentalenolactone f(1-)

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C
InChI
InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1
InChIKey
UUDKOVSZNMZKND-BDAURDKOSA-N
Compound name
(1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

278.11542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 163.1
[M+Na]+ 301.10464 173.6
[M+NH4]+ 296.14924 175.4
[M+K]+ 317.07858 169.4
[M-H]- 277.10814 173.9
[M+Na-2H]- 299.09009 169.5
[M]+ 278.11487 169.2
[M]- 278.11597 169.2
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