CID 86577754

7-(3,4-dihydroxy-4-methyl-pentyl)-6-methoxy-chromen-2-one

Structural Information

Molecular Formula
C16H20O5
SMILES
CC(C)(C(CCC1=C(C=C2C=CC(=O)OC2=C1)OC)O)O
InChI
InChI=1S/C16H20O5/c1-16(2,19)14(17)6-4-10-9-13-11(8-12(10)20-3)5-7-15(18)21-13/h5,7-9,14,17,19H,4,6H2,1-3H3
InChIKey
IDLWGQWXKMXGNV-UHFFFAOYSA-N
Compound name
7-(3,4-dihydroxy-4-methylpentyl)-6-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.13107 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13835 165.8
[M+Na]+ 315.12029 173.5
[M-H]- 291.12379 168.7
[M+NH4]+ 310.16489 180.1
[M+K]+ 331.09423 172.0
[M+H-H2O]+ 275.12833 159.8
[M+HCOO]- 337.12927 182.5
[M+CH3COO]- 351.14492 199.5
[M+Na-2H]- 313.10574 171.3
[M]+ 292.13052 170.6
[M]- 292.13162 170.6
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.