CID 157102

(-)-candidone

Structural Information

Molecular Formula
C22H24O4
SMILES
CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C
InChI
InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
InChIKey
JYESOAFLKFHYHP-SFHVURJKSA-N
Compound name
(2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

352.16745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.174726 184.9
[M+Na]+ 375.156668 192.0
[M-H]- 351.160174 192.9
[M+NH4]+ 370.201273 197.8
[M+K]+ 391.130608 189.1
[M+H-H2O]+ 335.164710 176.3
[M+HCOO]- 397.165651 202.6
[M+CH3COO]- 411.181301 217.3
[M+Na-2H]- 373.142116 185.9
[M]+ 352.16690142 188.7
[M]- 352.16799858 188.7
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