CID 156089

Dehydrocrotonin

Structural Information

Molecular Formula
C19H22O4
SMILES
C[C@@H]1CCC2[C@@H]([C@@]13C[C@@H](OC3=O)C4=COC=C4)CC(=O)C=C2C
InChI
InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15?,16+,17-,19-/m1/s1
InChIKey
PHTWCRQCDPNVLQ-FVHUFZOMSA-N
Compound name
(5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

0
Patents

314.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 172.0
[M+Na]+ 337.14102 183.1
[M+NH4]+ 332.18562 181.8
[M+K]+ 353.11496 179.1
[M-H]- 313.14452 178.7
[M+Na-2H]- 335.12647 175.5
[M]+ 314.15125 175.5
[M]- 314.15235 175.5
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.