CID 90658435

Neopentalenolactone f

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1(CC2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)OC(=O)C3)C(=O)O)C
InChI
InChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/t8?,10-,14+,15+/m0/s1
InChIKey
YWHKSSBMSXJUIW-RCVHVDPASA-N
Compound name
(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
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 158.0
[M+Na]+ 301.10464 168.6
[M-H]- 277.10814 166.9
[M+NH4]+ 296.14924 177.2
[M+K]+ 317.07858 168.2
[M+H-H2O]+ 261.11268 156.7
[M+HCOO]- 323.11362 171.0
[M+CH3COO]- 337.12927 170.6
[M+Na-2H]- 299.09009 162.8
[M]+ 278.11487 163.0
[M]- 278.11597 163.0
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.