PubChemLite - Ym758 (C26H32FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)[C@@H]3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC

InChI

InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)/t20-/m1/s1

InChIKey

MWLKUSHZNSYRKK-HXUWFJFHSA-N

Compound name

N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluorobenzamide

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]+	470.24495	215.2
[M+Na]+	492.22689	216.8
[M-H]-	468.23039	219.4
[M+NH4]+	487.27149	220.0
[M+K]+	508.20083	211.9
[M+H-H2O]+	452.23493	201.7
[M+HCOO]-	514.23587	225.2
[M+CH3COO]-	528.25152	239.6
[M+Na-2H]-	490.21234	211.9
[M]+	469.23712	211.1
[M]-	469.23822	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.24495

215.2

[M+Na]+

492.22689

216.8

[M-H]-

468.23039

219.4

[M+NH4]+

487.27149

220.0

[M+K]+

508.20083

211.9

[M+H-H2O]+

452.23493

201.7

[M+HCOO]-

514.23587

225.2

[M+CH3COO]-

528.25152

239.6

[M+Na-2H]-

490.21234

211.9

[M]+

469.23712

211.1

[M]-

469.23822

211.1

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

Ym758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe