CID 9975280

Demethylpraecanson b

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\O)O)C
InChI
InChI=1S/C21H20O5/c1-21(2)10-9-14-17(26-21)12-18(25-3)19(20(14)24)16(23)11-15(22)13-7-5-4-6-8-13/h4-12,22,24H,1-3H3/b15-11-
InChIKey
LVLWMEHPCPSNOQ-PTNGSMBKSA-N
Compound name
(Z)-3-hydroxy-1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13107 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 182.8
[M+Na]+ 375.12029 190.2
[M-H]- 351.12379 188.7
[M+NH4]+ 370.16489 196.0
[M+K]+ 391.09423 187.3
[M+H-H2O]+ 335.12833 175.3
[M+HCOO]- 397.12927 198.4
[M+CH3COO]- 411.14492 210.9
[M+Na-2H]- 373.10574 185.4
[M]+ 352.13052 185.1
[M]- 352.13162 185.1
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.