CID 5320772

Psoralenol

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C
InChI
InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3
InChIKey
IPXXMSXJVCGTCG-UHFFFAOYSA-N
Compound name
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

338.11542 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 177.8
[M+Na]+ 361.10464 188.3
[M-H]- 337.10814 186.1
[M+NH4]+ 356.14924 191.8
[M+K]+ 377.07858 185.9
[M+H-H2O]+ 321.11268 169.6
[M+HCOO]- 383.11362 192.7
[M+CH3COO]- 397.12927 189.2
[M+Na-2H]- 359.09009 184.2
[M]+ 338.11487 180.5
[M]- 338.11597 180.5
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