CID 3070529

Brn 5101880

Structural Information

Molecular Formula
C19H22O4
SMILES
CC1=CC(=CC(=C1O)C)C(=O)C2=C(C(=O)OC23CCCCC3)C
InChI
InChI=1S/C19H22O4/c1-11-9-14(10-12(2)16(11)20)17(21)15-13(3)18(22)23-19(15)7-5-4-6-8-19/h9-10,20H,4-8H2,1-3H3
InChIKey
XJJCTCZLMUECEU-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3,5-dimethylbenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 172.2
[M+Na]+ 337.14102 179.8
[M-H]- 313.14452 180.8
[M+NH4]+ 332.18562 189.3
[M+K]+ 353.11496 177.0
[M+H-H2O]+ 297.14906 166.4
[M+HCOO]- 359.15000 189.1
[M+CH3COO]- 373.16565 205.3
[M+Na-2H]- 335.12647 171.5
[M]+ 314.15125 171.3
[M]- 314.15235 171.3
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.