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

1
Patents

278.11542 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.122696 159.5
[M+Na]+ 301.104638 166.2
[M-H]- 277.108144 166.2
[M+NH4]+ 296.149243 181.2
[M+K]+ 317.078578 165.9
[M+H-H2O]+ 261.112680 156.9
[M+HCOO]- 323.113621 174.9
[M+CH3COO]- 337.129271 197.4
[M+Na-2H]- 299.090086 160.7
[M]+ 278.11487142 157.0
[M]- 278.11596858 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

patents stripe