CID 71694409

8-geranylumbelliferone

Structural Information

Molecular Formula
C19H22O3
SMILES
CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=O)C=C2)O)/C)C
InChI
InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3/b14-7+
InChIKey
QPMKRRUDQIKGNH-VGOFMYFVSA-N
Compound name
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

298.1569 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 171.4
[M+Na]+ 321.14612 178.7
[M-H]- 297.14962 175.1
[M+NH4]+ 316.19072 186.2
[M+K]+ 337.12006 174.7
[M+H-H2O]+ 281.15416 164.7
[M+HCOO]- 343.15510 189.3
[M+CH3COO]- 357.17075 204.1
[M+Na-2H]- 319.13157 173.4
[M]+ 298.15635 174.4
[M]- 298.15745 174.4
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