CID 42607647

6'-demethoxypraecansone b

Structural Information

Molecular Formula
C21H20O4
SMILES
CC1(C=CC2=C(O1)C=CC(=C2OC)C(=O)/C=C(/C3=CC=CC=C3)\O)C
InChI
InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-13,22H,1-3H3/b17-13-
InChIKey
NTSLHMYMWQPYFF-LGMDPLHJSA-N
Compound name
(Z)-3-hydroxy-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.13617 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14345 179.9
[M+Na]+ 359.12539 187.0
[M-H]- 335.12889 186.8
[M+NH4]+ 354.16999 194.3
[M+K]+ 375.09933 184.1
[M+H-H2O]+ 319.13343 172.0
[M+HCOO]- 381.13437 196.9
[M+CH3COO]- 395.15002 209.6
[M+Na-2H]- 357.11084 183.4
[M]+ 336.13562 182.0
[M]- 336.13672 182.0
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

No patent data available for this compound.