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
4
Annotation Hits

151
References

3879
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 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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.