CID 10047854

Macarangin

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)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)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
InChIKey
MBIJQAHZUBUPNM-VIZOYTHASA-N
Compound name
6-[(2E)-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

3
References

23
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

patents stripe