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]+ 315.159076 172.2
[M+Na]+ 337.141018 179.8
[M-H]- 313.144524 180.8
[M+NH4]+ 332.185623 189.3
[M+K]+ 353.114958 177.0
[M+H-H2O]+ 297.149060 166.4
[M+HCOO]- 359.150001 189.1
[M+CH3COO]- 373.165651 205.3
[M+Na-2H]- 335.126466 171.5
[M]+ 314.15125142 171.3
[M]- 314.15234858 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.