CID 54691112

Schembl6173671

Structural Information

Molecular Formula
C19H24O4
SMILES
CCC(C1=CC=CC=C1)C2=C(CC3(CCC(CC3)O)OC2=O)O
InChI
InChI=1S/C19H24O4/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/h3-7,14-15,20-21H,2,8-12H2,1H3
InChIKey
LTJFBRVNSOJYRQ-UHFFFAOYSA-N
Compound name
4,9-dihydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

316.16745 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 175.5
[M+Na]+ 339.15667 179.6
[M-H]- 315.16017 181.4
[M+NH4]+ 334.20127 189.1
[M+K]+ 355.13061 176.8
[M+H-H2O]+ 299.16471 167.9
[M+HCOO]- 361.16565 188.3
[M+CH3COO]- 375.18130 201.8
[M+Na-2H]- 337.14212 176.8
[M]+ 316.16690 170.3
[M]- 316.16800 170.3
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.