CID 495770

Nsc667639

Structural Information

Molecular Formula
C21H21NO3
SMILES
CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC=C(C4=CC=CC=C43)O
InChI
InChI=1S/C21H21NO3/c1-11-9-16-20(12(2)22-11)18(24)10-19(25)21(16)15-7-8-17(23)14-6-4-3-5-13(14)15/h3-8,10-12,22-25H,9H2,1-2H3
InChIKey
PMDRSPJQZWQKRU-UHFFFAOYSA-N
Compound name
5-(4-hydroxynaphthalen-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

335.15213 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 181.2
[M+Na]+ 358.14135 189.6
[M-H]- 334.14485 183.6
[M+NH4]+ 353.18595 193.4
[M+K]+ 374.11529 182.1
[M+H-H2O]+ 318.14939 173.1
[M+HCOO]- 380.15033 192.6
[M+CH3COO]- 394.16598 189.9
[M+Na-2H]- 356.12680 183.0
[M]+ 335.15158 177.7
[M]- 335.15268 177.7
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.