1579514-06-9 (C34H38N4O5)

Structural Information

Molecular Formula

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]-2-pyridinyl]pyrazole-4-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	583.291516	245.3
[M+Na]+	605.273458	247.8
[M-H]-	581.276964	254.6
[M+NH4]+	600.318063	242.1
[M+K]+	621.247398	242.0
[M+H-H2O]+	565.281500	229.7
[M+HCOO]-	627.282441	251.0
[M+CH3COO]-	641.298091	248.1
[M+Na-2H]-	603.258906	237.7
[M]+	582.28369142	244.2
[M]-	582.28478858	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.291516

245.3

[M+Na]+

605.273458

247.8

[M-H]-

581.276964

254.6

[M+NH4]+

600.318063

242.1

[M+K]+

621.247398

242.0

[M+H-H2O]+

565.281500

229.7

[M+HCOO]-

627.282441

251.0

[M+CH3COO]-

641.298091

248.1

[M+Na-2H]-

603.258906

237.7

[M]+

582.28369142

244.2

[M]-

582.28478858

244.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1579514-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe