CID 65772

Tretoquinol

Structural Information

Molecular Formula
C19H23NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=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/t14-/m0/s1
InChIKey
RGVPOXRFEPSFGH-AWEZNQCLSA-N
Compound name
(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

151
References

4146
Patents

345.15762 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.164896 181.6
[M+Na]+ 368.146838 188.7
[M-H]- 344.150344 184.0
[M+NH4]+ 363.191443 192.9
[M+K]+ 384.120778 184.3
[M+H-H2O]+ 328.154880 173.1
[M+HCOO]- 390.155821 195.9
[M+CH3COO]- 404.171471 208.8
[M+Na-2H]- 366.132286 182.8
[M]+ 345.15707142 182.8
[M]- 345.15816858 182.8
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