CID 90657241

Neopentalenoketolactone

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1(CC2C=C([C@H]3[C@]2(C1)C(=O)COC(=O)C3)C(=O)O)C
InChI
InChI=1S/C15H18O5/c1-14(2)5-8-3-9(13(18)19)10-4-12(17)20-6-11(16)15(8,10)7-14/h3,8,10H,4-7H2,1-2H3,(H,18,19)/t8?,10-,15+/m0/s1
InChIKey
LWQZJCWSXXFPFZ-UVAUTFSSSA-N
Compound name
(1R,8R)-3,3-dimethyl-10,13-dioxo-11-oxatricyclo[6.5.0.01,5]tridec-6-ene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

278.11542 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 159.5
[M+Na]+ 301.10464 166.2
[M-H]- 277.10814 166.2
[M+NH4]+ 296.14924 181.2
[M+K]+ 317.07858 165.9
[M+H-H2O]+ 261.11268 156.9
[M+HCOO]- 323.11362 174.9
[M+CH3COO]- 337.12927 197.4
[M+Na-2H]- 299.09009 160.7
[M]+ 278.11487 157.0
[M]- 278.11597 157.0
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.