CID 5317564

8-geranyloxypsoralen

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C
InChI
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKey
SOVNCTNQAWWYAQ-OQLLNIDSSA-N
Compound name
9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

102
References

33
Patents

338.1518 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 182.3
[M+Na]+ 361.14102 191.3
[M-H]- 337.14452 189.3
[M+NH4]+ 356.18562 197.5
[M+K]+ 377.11496 188.5
[M+H-H2O]+ 321.14906 175.8
[M+HCOO]- 383.15000 202.0
[M+CH3COO]- 397.16565 212.2
[M+Na-2H]- 359.12647 185.4
[M]+ 338.15125 190.6
[M]- 338.15235 190.6
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