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

11
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

literature stripe

Patent stripe

patents stripe