CID 14187087

Paratocarpin k

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-8,10,15,21,23H,9H2,1-2H3
InChIKey
JSAQPDCTCSLTHA-UHFFFAOYSA-N
Compound name
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

338.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 178.2
[M+Na]+ 361.10464 187.6
[M-H]- 337.10814 186.0
[M+NH4]+ 356.14924 192.0
[M+K]+ 377.07858 185.3
[M+H-H2O]+ 321.11268 170.0
[M+HCOO]- 383.11362 191.6
[M+CH3COO]- 397.12927 189.0
[M+Na-2H]- 359.09009 183.7
[M]+ 338.11487 179.4
[M]- 338.11597 179.4
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