CID 14483496

Pongagallone b

Structural Information

Molecular Formula
C23H24O6
SMILES
CC(=CCC1=CC(=C(C=C1OC)OC)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)C
InChI
InChI=1S/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11-
InChIKey
SLBZGVSJTQHLIP-WQRHYEAKSA-N
Compound name
(Z)-3-(1,3-benzodioxol-5-yl)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxyprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1573 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 196.6
[M+Na]+ 419.14652 202.3
[M-H]- 395.15002 204.0
[M+NH4]+ 414.19112 207.0
[M+K]+ 435.12046 200.9
[M+H-H2O]+ 379.15456 189.5
[M+HCOO]- 441.15550 212.3
[M+CH3COO]- 455.17115 221.3
[M+Na-2H]- 417.13197 194.5
[M]+ 396.15675 202.4
[M]- 396.15785 202.4
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.