CID 42607769

Antiarone a

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=C(C=CC(=C1O)O)C=C2C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-8-16-15(7-10-18(26)23(16)28)11-21-25(30)22-20(31-21)12-19(27)17(24(22)29)9-6-14(3)4/h5-7,10-12,26-29H,8-9H2,1-4H3
InChIKey
SFSKUBOZWLSXOU-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

422.17294 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.2
[M+Na]+ 445.16216 210.5
[M-H]- 421.16566 207.0
[M+NH4]+ 440.20676 213.0
[M+K]+ 461.13610 204.9
[M+H-H2O]+ 405.17020 197.3
[M+HCOO]- 467.17114 215.5
[M+CH3COO]- 481.18679 224.1
[M+Na-2H]- 443.14761 196.8
[M]+ 422.17239 205.2
[M]- 422.17349 205.2
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

patents stripe