CID 5487269

Fremontone

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=C(C(=CC(=C1O)C(C)(C)C=C)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-6-25(4,5)18-11-16(22(28)15(23(18)29)8-7-13(2)3)17-12-31-20-10-14(26)9-19(27)21(20)24(17)30/h6-7,9-12,26-29H,1,8H2,2-5H3
InChIKey
DKOOBSCWJFTXKX-UHFFFAOYSA-N
Compound name
3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

422.17294 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 202.5
[M+Na]+ 445.16216 211.0
[M-H]- 421.16566 206.6
[M+NH4]+ 440.20676 210.4
[M+K]+ 461.13610 206.4
[M+H-H2O]+ 405.17020 195.1
[M+HCOO]- 467.17114 214.5
[M+CH3COO]- 481.18679 225.6
[M+Na-2H]- 443.14761 201.5
[M]+ 422.17239 206.0
[M]- 422.17349 206.0
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