CID 12304285

Isopsoralidin

Structural Information

Molecular Formula
C20H16O5
SMILES
CC1(CCC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
InChI
InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3
InChIKey
JWCDJOWFOVBBCP-UHFFFAOYSA-N
Compound name
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

336.09976 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10704 173.7
[M+Na]+ 359.08898 187.8
[M-H]- 335.09248 183.6
[M+NH4]+ 354.13358 191.2
[M+K]+ 375.06292 185.9
[M+H-H2O]+ 319.09702 166.8
[M+HCOO]- 381.09796 190.5
[M+CH3COO]- 395.11361 187.1
[M+Na-2H]- 357.07443 182.7
[M]+ 336.09921 182.2
[M]- 336.10031 182.2
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