CID 119066

Chalepin

Structural Information

Molecular Formula
C19H22O4
SMILES
CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O
InChI
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3
InChIKey
JCDLLLXYAICSQV-UHFFFAOYSA-N
Compound name
2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

60
Patents

314.1518 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 173.3
[M+Na]+ 337.14102 182.5
[M-H]- 313.14452 179.3
[M+NH4]+ 332.18562 189.3
[M+K]+ 353.11496 180.5
[M+H-H2O]+ 297.14906 169.1
[M+HCOO]- 359.15000 188.0
[M+CH3COO]- 373.16565 207.1
[M+Na-2H]- 335.12647 179.7
[M]+ 314.15125 178.0
[M]- 314.15235 178.0
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