PubChemLite - Danuglipron (C31H30FN5O4)

Structural Information

Molecular Formula

SMILES

C1CO[C@@H]1CN2C3=C(C=CC(=C3)C(=O)O)N=C2CN4CCC(CC4)C5=NC(=CC=C5)OCC6=C(C=C(C=C6)C#N)F

InChI

InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1

InChIKey

HYBAKUMPISVZQP-DEOSSOPVSA-N

Compound name

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-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]+	556.23548	222.0
[M+Na]+	578.21742	227.1
[M-H]-	554.22092	225.5
[M+NH4]+	573.26202	214.2
[M+K]+	594.19136	222.1
[M+H-H2O]+	538.22546	195.7
[M+HCOO]-	600.22640	226.3
[M+CH3COO]-	614.24205	224.0
[M+Na-2H]-	576.20287	216.4
[M]+	555.22765	222.8
[M]-	555.22875	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.23548

222.0

[M+Na]+

578.21742

227.1

[M-H]-

554.22092

225.5

[M+NH4]+

573.26202

214.2

[M+K]+

594.19136

222.1

[M+H-H2O]+

538.22546

195.7

[M+HCOO]-

600.22640

226.3

[M+CH3COO]-

614.24205

224.0

[M+Na-2H]-

576.20287

216.4

[M]+

555.22765

222.8

[M]-

555.22875

222.8

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

Danuglipron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe