CID 15200531

Paratocarpin i

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C=C4C(=C3O)C=CC(O4)(C)C)O)C
InChI
InChI=1S/C25H26O5/c1-14(2)5-6-15-11-16(7-8-18(15)26)20-12-19(27)23-22(29-20)13-21-17(24(23)28)9-10-25(3,4)30-21/h5,7-11,13,20,26,28H,6,12H2,1-4H3
InChIKey
PUUPPHKALYHDRS-UHFFFAOYSA-N
Compound name
5-hydroxy-8-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 200.0
[M+Na]+ 429.16722 207.9
[M-H]- 405.17072 207.2
[M+NH4]+ 424.21182 211.1
[M+K]+ 445.14116 204.9
[M+H-H2O]+ 389.17526 191.4
[M+HCOO]- 451.17620 210.6
[M+CH3COO]- 465.19185 225.2
[M+Na-2H]- 427.15267 201.0
[M]+ 406.17745 201.8
[M]- 406.17855 201.8
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

No patent data available for this compound.