CID 776123

Decursinol angelate

Structural Information

Molecular Formula
C19H20O5
SMILES
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C
InChI
InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1
InChIKey
AGABNGOXUSXQDD-XKGFZTIGSA-N
Compound name
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

153
References

218
Patents

328.13107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13835 173.9
[M+Na]+ 351.12029 182.6
[M-H]- 327.12379 180.7
[M+NH4]+ 346.16489 189.6
[M+K]+ 367.09423 182.0
[M+H-H2O]+ 311.12833 166.9
[M+HCOO]- 373.12927 189.3
[M+CH3COO]- 387.14492 210.8
[M+Na-2H]- 349.10574 178.9
[M]+ 328.13052 178.8
[M]- 328.13162 178.8
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.