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: 3776
Patents: 345.15762 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	346.16490	181.6
[M+Na]+	368.14684	188.7
[M-H]-	344.15034	184.0
[M+NH4]+	363.19144	192.9
[M+K]+	384.12078	184.3
[M+H-H2O]+	328.15488	173.1
[M+HCOO]-	390.15582	195.9
[M+CH3COO]-	404.17147	208.8
[M+Na-2H]-	366.13229	182.8
[M]+	345.15707	182.8
[M]-	345.15817	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe