CID 131750845

1-(3-methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman

Structural Information

Molecular Formula
C16H16O5
SMILES
COC1=C(C=CC(=C1)C2=C3COCCC3=CC(=C2O)O)O
InChI
InChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3,6-7,17-19H,4-5,8H2,1H3
InChIKey
NTXDKLARYKJXCA-UHFFFAOYSA-N
Compound name
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

288.09976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.107036 163.3
[M+Na]+ 311.088978 171.3
[M-H]- 287.092484 168.3
[M+NH4]+ 306.133583 177.0
[M+K]+ 327.062918 168.6
[M+H-H2O]+ 271.097020 156.2
[M+HCOO]- 333.097961 179.4
[M+CH3COO]- 347.113611 196.1
[M+Na-2H]- 309.074426 167.7
[M]+ 288.09921142 163.5
[M]- 288.10030858 163.5
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

patents stripe