CID 511784

3'-senecioyl khellactone

Structural Information

Molecular Formula
C19H20O6
SMILES
CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O)C
InChI
InChI=1S/C19H20O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-9,16,18,22H,1-4H3
InChIKey
CLVZIESVQOWZKS-UHFFFAOYSA-N
Compound name
(10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.12598 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 176.9
[M+Na]+ 367.11520 185.8
[M-H]- 343.11870 182.6
[M+NH4]+ 362.15980 191.4
[M+K]+ 383.08914 185.3
[M+H-H2O]+ 327.12324 170.3
[M+HCOO]- 389.12418 190.9
[M+CH3COO]- 403.13983 212.2
[M+Na-2H]- 365.10065 181.1
[M]+ 344.12543 182.0
[M]- 344.12653 182.0
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