CID 10090306

Praecansone b

Structural Information

Molecular Formula
C22H22O5
SMILES
CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\O)OC)C
InChI
InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12-
InChIKey
TUJSKSRZFNAELN-VBKFSLOCSA-N
Compound name
(Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

366.14673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15401 186.9
[M+Na]+ 389.13595 194.2
[M-H]- 365.13945 194.0
[M+NH4]+ 384.18055 200.2
[M+K]+ 405.10989 192.0
[M+H-H2O]+ 349.14399 178.8
[M+HCOO]- 411.14493 203.7
[M+CH3COO]- 425.16058 216.0
[M+Na-2H]- 387.12140 189.4
[M]+ 366.14618 191.2
[M]- 366.14728 191.2
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