CID 14133589

Gravelliferone

Structural Information

Molecular Formula
C19H22O3
SMILES
CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C
InChI
InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3
InChIKey
HEPYYVMIJBDNIM-UHFFFAOYSA-N
Compound name
7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

298.1569 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 169.8
[M+Na]+ 321.14612 178.6
[M-H]- 297.14962 174.1
[M+NH4]+ 316.19072 185.0
[M+K]+ 337.12006 174.8
[M+H-H2O]+ 281.15416 163.9
[M+HCOO]- 343.15510 187.1
[M+CH3COO]- 357.17075 205.6
[M+Na-2H]- 319.13157 173.3
[M]+ 298.15635 173.5
[M]- 298.15745 173.5
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