CID 5581

Dl-trimetoquinol

Structural Information

Molecular Formula
C19H23NO5
SMILES
COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O
InChI
InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
InChIKey
RGVPOXRFEPSFGH-UHFFFAOYSA-N
Compound name
1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

151
References

4009
Patents

345.15762 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16490 182.4
[M+Na]+ 368.14684 195.4
[M+NH4]+ 363.19144 188.6
[M+K]+ 384.12078 189.3
[M-H]- 344.15034 184.7
[M+Na-2H]- 366.13229 186.5
[M]+ 345.15707 184.8
[M]- 345.15817 184.8
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