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]+ 293.138346 165.8
[M+Na]+ 315.120288 173.5
[M-H]- 291.123794 168.7
[M+NH4]+ 310.164893 180.1
[M+K]+ 331.094228 172.0
[M+H-H2O]+ 275.128330 159.8
[M+HCOO]- 337.129271 182.5
[M+CH3COO]- 351.144921 199.5
[M+Na-2H]- 313.105736 171.3
[M]+ 292.13052142 170.6
[M]- 292.13161858 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.