CID 44257529

Psoralidin oxide

Structural Information

Molecular Formula
C20H16O6
SMILES
CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H16O6/c1-20(2)16(26-20)6-9-5-12-15(8-13(9)22)25-19(23)17-11-4-3-10(21)7-14(11)24-18(12)17/h3-5,7-8,16,21-22H,6H2,1-2H3
InChIKey
DDNQJNCZXTTZFX-UHFFFAOYSA-N
Compound name
2-[(3,3-dimethyloxiran-2-yl)methyl]-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 176.1
[M+Na]+ 375.08392 192.5
[M-H]- 351.08742 188.0
[M+NH4]+ 370.12852 187.1
[M+K]+ 391.05786 190.6
[M+H-H2O]+ 335.09196 170.5
[M+HCOO]- 397.09290 193.8
[M+CH3COO]- 411.10855 189.6
[M+Na-2H]- 373.06937 184.1
[M]+ 352.09415 190.1
[M]- 352.09525 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.