CID 6483321

Disparinol a

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O
InChI
InChI=1S/C25H26O6/c1-13(2)10-19(27)22-23(29)17(11-18(26)14(3)4)25-21(24(22)30)16(12-20(28)31-25)15-8-6-5-7-9-15/h5-9,12-13,18,26,29-30H,3,10-11H2,1-2,4H3
InChIKey
IQMQJKCHMGXLEU-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbutanoyl)-4-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

422.17294 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 200.9
[M+Na]+ 445.16216 206.8
[M-H]- 421.16566 205.4
[M+NH4]+ 440.20676 208.4
[M+K]+ 461.13610 203.8
[M+H-H2O]+ 405.17020 192.7
[M+HCOO]- 467.17114 213.1
[M+CH3COO]- 481.18679 227.8
[M+Na-2H]- 443.14761 197.1
[M]+ 422.17239 204.1
[M]- 422.17349 204.1
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.