CID 5281806

Psoralidin

Structural Information

Molecular Formula
C20H16O5
SMILES
CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
InChI
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
InChIKey
YABIJLLNNFURIJ-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

73
References

122
Patents

336.09976 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10704 176.3
[M+Na]+ 359.08898 189.3
[M-H]- 335.09248 183.6
[M+NH4]+ 354.13358 191.9
[M+K]+ 375.06292 185.8
[M+H-H2O]+ 319.09702 170.4
[M+HCOO]- 381.09796 195.2
[M+CH3COO]- 395.11361 189.1
[M+Na-2H]- 357.07443 181.9
[M]+ 336.09921 185.0
[M]- 336.10031 185.0
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