CID 5481963

Glyasperin a

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)25-24(30)23(29)21-20(31-25)12-19(27)17(22(21)28)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
InChIKey
XHCCZOWAHHBCAK-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

422.17294 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.0
[M+Na]+ 445.16216 211.0
[M-H]- 421.16566 206.9
[M+NH4]+ 440.20676 210.8
[M+K]+ 461.13610 206.2
[M+H-H2O]+ 405.17020 195.1
[M+HCOO]- 467.17114 215.6
[M+CH3COO]- 481.18679 225.5
[M+Na-2H]- 443.14761 199.5
[M]+ 422.17239 206.3
[M]- 422.17349 206.3
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