CID 6479092

Daucoidin a

Structural Information

Molecular Formula
C19H20O6
SMILES
C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O
InChI
InChI=1S/C19H20O6/c1-5-10(2)18(22)25-19(3,4)17-15(21)14-12(23-17)8-6-11-7-9-13(20)24-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17+/m1/s1
InChIKey
GZAQAICYIHWIAX-IJOJBTCESA-N
Compound name
2-[(8S,9R)-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.12598 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 178.2
[M+Na]+ 367.11520 186.3
[M-H]- 343.11870 184.0
[M+NH4]+ 362.15980 192.4
[M+K]+ 383.08914 185.7
[M+H-H2O]+ 327.12324 173.3
[M+HCOO]- 389.12418 192.9
[M+CH3COO]- 403.13983 211.0
[M+Na-2H]- 365.10065 181.5
[M]+ 344.12543 184.2
[M]- 344.12653 184.2
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