CID 13888973

4-o-methylsappanol

Structural Information

Molecular Formula
C17H18O6
SMILES
CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1
InChIKey
HHDPKXQKOWHDNA-DLBZAZTESA-N
Compound name
(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

318.11035 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 171.5
[M+Na]+ 341.09957 179.4
[M-H]- 317.10307 175.1
[M+NH4]+ 336.14417 185.1
[M+K]+ 357.07351 176.7
[M+H-H2O]+ 301.10761 164.7
[M+HCOO]- 363.10855 185.7
[M+CH3COO]- 377.12420 198.9
[M+Na-2H]- 339.08502 176.2
[M]+ 318.10980 172.1
[M]- 318.11090 172.1
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