CID 3070528

Brn 5101201

Structural Information

Molecular Formula
C20H24O3
SMILES
CC1=CC(=C(C=C1C)C(=O)C2=C(C(=O)OC23CCCCC3)C)C
InChI
InChI=1S/C20H24O3/c1-12-10-14(3)16(11-13(12)2)18(21)17-15(4)19(22)23-20(17)8-6-5-7-9-20/h10-11H,5-9H2,1-4H3
InChIKey
ILOZMPPYGLSFMQ-UHFFFAOYSA-N
Compound name
3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 172.9
[M+Na]+ 335.16177 180.7
[M-H]- 311.16527 182.7
[M+NH4]+ 330.20637 190.9
[M+K]+ 351.13571 177.8
[M+H-H2O]+ 295.16981 166.7
[M+HCOO]- 357.17075 190.8
[M+CH3COO]- 371.18640 208.4
[M+Na-2H]- 333.14722 171.9
[M]+ 312.17200 172.6
[M]- 312.17310 172.6
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.