CID 161409

Columbianetin acetate

Structural Information

Molecular Formula
C16H16O5
SMILES
CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
InChI
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
InChIKey
IQTTZQQJJBEAIM-ZDUSSCGKSA-N
Compound name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

37
Patents

288.09976 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 162.1
[M+Na]+ 311.088978 171.4
[M-H]- 287.092484 169.5
[M+NH4]+ 306.133583 179.4
[M+K]+ 327.062918 171.5
[M+H-H2O]+ 271.097020 157.2
[M+HCOO]- 333.097961 180.2
[M+CH3COO]- 347.113611 201.2
[M+Na-2H]- 309.074426 168.9
[M]+ 288.09921142 168.5
[M]- 288.10030858 168.5
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