CID 668079

Selinidin

Structural Information

Molecular Formula
C19H20O5
SMILES
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
InChI
InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
InChIKey
RRHCDWLSHIIIIT-GHAIFCDISA-N
Compound name
[(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

21
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