CID 42608130

Scaberin

Structural Information

Molecular Formula
C19H18O7
SMILES
CC1=C(C2=C(C(=C1OC)C)OC(CC2=O)C3=CC(=O)C(=CC3=O)OC)O
InChI
InChI=1S/C19H18O7/c1-8-17(23)16-13(22)7-14(26-19(16)9(2)18(8)25-4)10-5-12(21)15(24-3)6-11(10)20/h5-6,14,23H,7H2,1-4H3
InChIKey
LPKKAPFKDKLNMV-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-7-methoxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11254 177.9
[M+Na]+ 381.09448 188.3
[M-H]- 357.09798 186.2
[M+NH4]+ 376.13908 190.6
[M+K]+ 397.06842 186.9
[M+H-H2O]+ 341.10252 170.3
[M+HCOO]- 403.10346 195.1
[M+CH3COO]- 417.11911 218.1
[M+Na-2H]- 379.07993 178.5
[M]+ 358.10471 183.8
[M]- 358.10581 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.