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]+ 423.180216 200.9
[M+Na]+ 445.162158 206.8
[M-H]- 421.165664 205.4
[M+NH4]+ 440.206763 208.4
[M+K]+ 461.136098 203.8
[M+H-H2O]+ 405.170200 192.7
[M+HCOO]- 467.171141 213.1
[M+CH3COO]- 481.186791 227.8
[M+Na-2H]- 443.147606 197.1
[M]+ 422.17239142 204.1
[M]- 422.17348858 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.