CID 42607770

Antiarone b

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C=C2C(=O)C3=C(C=C(C=C3O2)O)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(18(8-6-14(3)4)24(29)23(15)28)10-21-25(30)22-19(27)11-17(26)12-20(22)31-21/h5-6,9-12,26-29H,7-8H2,1-4H3
InChIKey
DGOXJSOLPSTJOD-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]methylidene]-4,6-dihydroxy-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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.