CID 5352097

Isomacarangin

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)/C)C
InChI
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20(28)21-22(29)23(30)24(31-25(18)21)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7-
InChIKey
IGGXIQKUMBVBRV-CHHVJCJISA-N
Compound name
8-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.17294 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.1
[M+Na]+ 445.16216 210.3
[M-H]- 421.16566 206.6
[M+NH4]+ 440.20676 210.7
[M+K]+ 461.13610 205.3
[M+H-H2O]+ 405.17020 195.0
[M+HCOO]- 467.17114 215.8
[M+CH3COO]- 481.18679 224.0
[M+Na-2H]- 443.14761 200.4
[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

No patent data available for this compound.