CID 5491650

Isoauriculatin

Structural Information

Molecular Formula
C25H24O6
SMILES
CC(=CCOC1=CC(=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
InChI
InChI=1S/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3
InChIKey
JVMXBCHVJJXDDN-UHFFFAOYSA-N
Compound name
5-hydroxy-7-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.1573 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16458 202.2
[M+Na]+ 443.14652 211.7
[M-H]- 419.15002 210.2
[M+NH4]+ 438.19112 212.7
[M+K]+ 459.12046 209.4
[M+H-H2O]+ 403.15456 193.0
[M+HCOO]- 465.15550 215.8
[M+CH3COO]- 479.17115 226.8
[M+Na-2H]- 441.13197 205.1
[M]+ 420.15675 208.2
[M]- 420.15785 208.2
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

No patent data available for this compound.