CID 54691111

Schembl6175954

Structural Information

Molecular Formula
C19H22O4
SMILES
CCC(C1=CC=CC=C1)C2=C(CC3(CCC(=O)CC3)OC2=O)O
InChI
InChI=1S/C19H22O4/c1-2-15(13-6-4-3-5-7-13)17-16(21)12-19(23-18(17)22)10-8-14(20)9-11-19/h3-7,15,21H,2,8-12H2,1H3
InChIKey
ZIKPPEDZEZAZPF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-ene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

314.1518 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 173.8
[M+Na]+ 337.14102 178.6
[M-H]- 313.14452 181.0
[M+NH4]+ 332.18562 188.1
[M+K]+ 353.11496 176.0
[M+H-H2O]+ 297.14906 165.9
[M+HCOO]- 359.15000 188.3
[M+CH3COO]- 373.16565 203.4
[M+Na-2H]- 335.12647 175.5
[M]+ 314.15125 169.6
[M]- 314.15235 169.6
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

patents stripe