CID 11742628

Pd-155080

Structural Information

Molecular Formula
C25H20O6
SMILES
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5)O
InChI
InChI=1S/C25H20O6/c1-28-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)31-25)17-7-12-21-22(14-17)30-15-29-21/h2-12,14,27H,13,15H2,1H3
InChIKey
JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

8
Patents

416.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13326 195.9
[M+Na]+ 439.11520 204.5
[M-H]- 415.11870 211.3
[M+NH4]+ 434.15980 207.5
[M+K]+ 455.08914 203.5
[M+H-H2O]+ 399.12324 189.1
[M+HCOO]- 461.12418 214.4
[M+CH3COO]- 475.13983 207.2
[M+Na-2H]- 437.10065 197.1
[M]+ 416.12543 201.3
[M]- 416.12653 201.3
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