CID 56583

93202-98-3

Structural Information

Molecular Formula
C22H21NO3
SMILES
C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=CC=C4O)O
InChI
InChI=1S/C22H21NO3/c24-16-10-11-17-19(12-16)21(26)14-23(13-15-6-2-1-3-7-15)22(17)18-8-4-5-9-20(18)25/h1-12,21-22,24-26H,13-14H2
InChIKey
RJNRHAJTEQVYAA-UHFFFAOYSA-N
Compound name
2-benzyl-1-(2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.15213 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 183.5
[M+Na]+ 370.14135 190.0
[M-H]- 346.14485 188.7
[M+NH4]+ 365.18595 193.9
[M+K]+ 386.11529 182.8
[M+H-H2O]+ 330.14939 173.7
[M+HCOO]- 392.15033 197.7
[M+CH3COO]- 406.16598 192.0
[M+Na-2H]- 368.12680 185.9
[M]+ 347.15158 179.7
[M]- 347.15268 179.7
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.