CID 42607939

Dereticulatin

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=C)C(CC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)O
InChI
InChI=1S/C25H26O6/c1-13(2)18(27)11-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)14-5-7-15(26)8-6-14/h5-10,18,20,26-27,29H,1,11-12H2,2-4H3/t18?,20-/m0/s1
InChIKey
LZDOHAQXBZGKIA-IJHRGXPZSA-N
Compound name
(8S)-5-hydroxy-10-(2-hydroxy-3-methylbut-3-enyl)-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

0
References

0
Patents

422.17294 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 202.5
[M+Na]+ 445.16216 209.3
[M-H]- 421.16566 208.3
[M+NH4]+ 440.20676 211.9
[M+K]+ 461.13610 207.1
[M+H-H2O]+ 405.17020 194.4
[M+HCOO]- 467.17114 210.7
[M+CH3COO]- 481.18679 227.3
[M+Na-2H]- 443.14761 202.4
[M]+ 422.17239 203.7
[M]- 422.17349 203.7
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.