CID 5481456

[(1r,2r)-3-(5-hydroxy-2,2-dimethyl-8-oxo-10-propyl-pyrano[2,3-f]chromen-6-yl)-1,2-dimethyl-3-oxo-propyl] acetate

Structural Information

Molecular Formula
C24H28O7
SMILES
CCCC1=CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)[C@H](C)[C@@H](C)OC(=O)C
InChI
InChI=1S/C24H28O7/c1-7-8-15-11-17(26)30-23-18(15)22-16(9-10-24(5,6)31-22)21(28)19(23)20(27)12(2)13(3)29-14(4)25/h9-13,28H,7-8H2,1-6H3/t12-,13-/m1/s1
InChIKey
IYLOTCBEWWHEQV-CHWSQXEVSA-N
Compound name
[(2R,3R)-4-(5-hydroxy-2,2-dimethyl-8-oxo-10-propylpyrano[2,3-f]chromen-6-yl)-3-methyl-4-oxobutan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1835 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19078 200.3
[M+Na]+ 451.17272 207.8
[M-H]- 427.17622 205.8
[M+NH4]+ 446.21732 211.2
[M+K]+ 467.14666 208.4
[M+H-H2O]+ 411.18076 193.3
[M+HCOO]- 473.18170 212.0
[M+CH3COO]- 487.19735 232.8
[M+Na-2H]- 449.15817 200.3
[M]+ 428.18295 209.2
[M]- 428.18405 209.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.