CID 89992620

Bi-685509

Structural Information

Molecular Formula
C34H38N4O5
SMILES
CCOC1=C(C=NN1C2=CC=CC(=N2)C3=CC=CC(=C3OCC4=C(C5=C(CN(CC5)C6CCOCC6)C=C4)C)C)C(=O)O
InChI
InChI=1S/C34H38N4O5/c1-4-42-33-29(34(39)40)19-35-38(33)31-10-6-9-30(36-31)28-8-5-7-22(2)32(28)43-21-25-12-11-24-20-37(16-13-27(24)23(25)3)26-14-17-41-18-15-26/h5-12,19,26H,4,13-18,20-21H2,1-3H3,(H,39,40)
InChIKey
KWNFFNFBUMFTHK-UHFFFAOYSA-N
Compound name
5-ethoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

582.28424 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29152 247.2
[M+Na]+ 605.27346 261.9
[M+NH4]+ 600.31806 251.3
[M+K]+ 621.24740 256.0
[M-H]- 581.27696 255.7
[M+Na-2H]- 603.25891 252.9
[M]+ 582.28369 251.6
[M]- 582.28479 251.6
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

patents stripe