CID 487555

7-isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-2-quinolinyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-

Structural Information

Molecular Formula
C36H40N2O6
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C5CCC6=CC(=C(C=C6N5C)OC)OC)O)OC
InChI
InChI=1S/C36H40N2O6/c1-37-15-14-24-18-33(41-3)32(40)20-27(24)30(37)16-22-6-13-31(39)34(17-22)44-26-10-7-23(8-11-26)28-12-9-25-19-35(42-4)36(43-5)21-29(25)38(28)2/h6-8,10-11,13,17-21,28,30,39-40H,9,12,14-16H2,1-5H3
InChIKey
YKQGZGMIPPUWGY-UHFFFAOYSA-N
Compound name
1-[[3-[4-(6,7-dimethoxy-1-methyl-3,4-dihydro-2H-quinolin-2-yl)phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.28864 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29592 254.0
[M+Na]+ 619.27786 257.9
[M-H]- 595.28136 261.8
[M+NH4]+ 614.32246 253.6
[M+K]+ 635.25180 252.4
[M+H-H2O]+ 579.28590 238.2
[M+HCOO]- 641.28684 260.3
[M+CH3COO]- 655.30249 256.9
[M+Na-2H]- 617.26331 248.6
[M]+ 596.28809 255.6
[M]- 596.28919 255.6
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.