CID 44257510

Neovestitol

Structural Information

Molecular Formula
C16H16O4
SMILES
COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C=C1
InChI
InChI=1S/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3
InChIKey
IAYVKGXLPAEGDI-UHFFFAOYSA-N
Compound name
4-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
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 159.9
[M+Na]+ 295.09408 167.7
[M-H]- 271.09758 165.9
[M+NH4]+ 290.13868 174.7
[M+K]+ 311.06802 164.9
[M+H-H2O]+ 255.10212 152.6
[M+HCOO]- 317.10306 177.4
[M+CH3COO]- 331.11871 194.7
[M+Na-2H]- 293.07953 165.2
[M]+ 272.10431 159.9
[M]- 272.10541 159.9
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