CID 14185735

Dalspinosin

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)OC
InChI
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3
InChIKey
MZERYTHMEZCPQG-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

128
Patents

344.0896 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 175.2
[M+Na]+ 367.07882 186.2
[M-H]- 343.08232 182.7
[M+NH4]+ 362.12342 187.6
[M+K]+ 383.05276 184.8
[M+H-H2O]+ 327.08686 167.0
[M+HCOO]- 389.08780 195.3
[M+CH3COO]- 403.10345 210.3
[M+Na-2H]- 365.06427 179.6
[M]+ 344.08905 183.6
[M]- 344.09015 183.6
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