CID 90479513

Psoralidin diacetate

Structural Information

Molecular Formula

C₂₄H₂₀O₇

SMILES

CC(=CCC1=CC2=C(C=C1OC(=O)C)OC(=O)C3=C2OC4=C3C=CC(=C4)OC(=O)C)C

InChI

InChI=1S/C24H20O7/c1-12(2)5-6-15-9-18-21(11-19(15)29-14(4)26)31-24(27)22-17-8-7-16(28-13(3)25)10-20(17)30-23(18)22/h5,7-11H,6H2,1-4H3

InChIKey

CNGXHSQOZLIUCL-UHFFFAOYSA-N

Compound name

[3-acetyloxy-2-(3-methylbut-2-enyl)-6-oxo-[1]benzofuro[3,2-c]chromen-9-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 57
References: 0
Patents: 420.1209 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	421.128176	198.5
[M+Na]+	443.110118	209.7
[M-H]-	419.113624	207.8
[M+NH4]+	438.154723	211.3
[M+K]+	459.084058	208.7
[M+H-H2O]+	403.118160	191.4
[M+HCOO]-	465.119101	217.4
[M+CH3COO]-	479.134751	229.2
[M+Na-2H]-	441.095566	200.9
[M]+	420.12035142	211.8
[M]-	420.12144858	211.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.