CID 464517

(1r,3r)-5-[4-hydroxy-3-(1-hydroxy-2-naphthyl)-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Structural Information

Molecular Formula
C31H27NO4
SMILES
C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=CC(=C(C4=CC=CC=C43)O)C5=C(C6=CC=CC=C6C=C5)O
InChI
InChI=1S/C31H27NO4/c1-16-13-25-28(17(2)32-16)26(33)15-27(34)29(25)23-14-24(31(36)21-10-6-5-9-20(21)23)22-12-11-18-7-3-4-8-19(18)30(22)35/h3-12,14-17,32-36H,13H2,1-2H3/t16-,17-/m1/s1
InChIKey
GRTQBSIXSMWCSO-IAGOWNOFSA-N
Compound name
(1R,3R)-5-[4-hydroxy-3-(1-hydroxynaphthalen-2-yl)naphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.194 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.20128 220.0
[M+Na]+ 500.18322 228.1
[M-H]- 476.18672 225.2
[M+NH4]+ 495.22782 225.9
[M+K]+ 516.15716 219.4
[M+H-H2O]+ 460.19126 208.4
[M+HCOO]- 522.19220 227.9
[M+CH3COO]- 536.20785 225.6
[M+Na-2H]- 498.16867 220.1
[M]+ 477.19345 217.7
[M]- 477.19455 217.7
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.