CID 182259

(-)-vestitol

Structural Information

Molecular Formula
C16H16O4
SMILES
COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O
InChI
InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1
InChIKey
XRVFNNUXNVWYTI-NSHDSACASA-N
Compound name
(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

99
Patents

272.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 160.3
[M+Na]+ 295.09408 175.0
[M+NH4]+ 290.13868 168.8
[M+K]+ 311.06802 168.4
[M-H]- 271.09758 165.8
[M+Na-2H]- 293.07953 166.9
[M]+ 272.10431 164.1
[M]- 272.10541 164.1
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