CID 44257146

Ortin-4alpha-ol 8-methyl ether

Structural Information

Molecular Formula
C16H16O6
SMILES
COC1=C(C=CC2=C1O[C@@H]([C@H]([C@@H]2O)O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H16O6/c1-21-16-11(18)7-6-10-12(19)13(20)14(22-15(10)16)8-2-4-9(17)5-3-8/h2-7,12-14,17-20H,1H3/t12-,13+,14-/m1/s1
InChIKey
GTCSLCFHBRXPGV-HZSPNIEDSA-N
Compound name
(2R,3S,4R)-2-(4-hydroxyphenyl)-8-methoxy-3,4-dihydro-2H-chromene-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 166.7
[M+Na]+ 327.08392 174.9
[M-H]- 303.08742 170.6
[M+NH4]+ 322.12852 179.1
[M+K]+ 343.05786 172.2
[M+H-H2O]+ 287.09196 159.8
[M+HCOO]- 349.09290 181.3
[M+CH3COO]- 363.10855 197.8
[M+Na-2H]- 325.06937 170.0
[M]+ 304.09415 167.0
[M]- 304.09525 167.0
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.