CID 511785

4'-senecioyl khellactone

Structural Information

Molecular Formula
C20H22O5
SMILES
CC(=CC(=C)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O)C
InChI
InChI=1S/C20H22O5/c1-11(2)10-12(3)23-18-16-14(25-20(4,5)19(18)22)8-6-13-7-9-15(21)24-17(13)16/h6-10,18-19,22H,3H2,1-2,4-5H3
InChIKey
IOKVJVAYQLIWKH-UHFFFAOYSA-N
Compound name
9-hydroxy-8,8-dimethyl-10-(4-methylpenta-1,3-dien-2-yloxy)-9,10-dihydropyrano[2,3-f]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

342.14673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 178.6
[M+Na]+ 365.13595 187.3
[M-H]- 341.13945 184.2
[M+NH4]+ 360.18055 193.2
[M+K]+ 381.10989 185.7
[M+H-H2O]+ 325.14399 172.0
[M+HCOO]- 387.14493 192.1
[M+CH3COO]- 401.16058 213.5
[M+Na-2H]- 363.12140 182.1
[M]+ 342.14618 182.6
[M]- 342.14728 182.6
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