CID 168010402

Dehydronostovalerolactone

Structural Information

Molecular Formula
C20H24O6
SMILES
CCCC/C=C/C=C/CC1C(=CC(=O)C2=C(C(=C)OC(=O)C2(O1)O)O)C
InChI
InChI=1S/C20H24O6/c1-4-5-6-7-8-9-10-11-16-13(2)12-15(21)17-18(22)14(3)25-19(23)20(17,24)26-16/h7-10,12,16,22,24H,3-6,11H2,1-2H3/b8-7+,10-9+
InChIKey
ABQBQICTSQECCT-XBLVEGMJSA-N
Compound name
6,9a-dihydroxy-3-methyl-7-methylidene-2-[(2E,4E)-nona-2,4-dienyl]-2H-pyrano[3,4-b]oxepine-5,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1573 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16458 178.6
[M+Na]+ 383.14652 184.6
[M-H]- 359.15002 182.7
[M+NH4]+ 378.19112 190.3
[M+K]+ 399.12046 186.0
[M+H-H2O]+ 343.15456 173.9
[M+HCOO]- 405.15550 191.8
[M+CH3COO]- 419.17115 213.1
[M+Na-2H]- 381.13197 180.0
[M]+ 360.15675 179.0
[M]- 360.15785 179.0
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

No patent data available for this compound.