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

149
References

468
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

literature stripe

Patent stripe

patents stripe