PubChemLite - Naperiglipron (C33H26F2N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2=NC(=CC=C2)OCC3=C(C=C(C=C3)C#N)F)F)CC4=NC5=C(N4C[C@@H]6CCO6)C=C(C=C5)C(=O)O

InChI

InChI=1S/C33H26F2N4O4/c1-19-11-23(14-31-37-29-8-7-21(33(40)41)13-30(29)39(31)17-24-9-10-42-24)27(35)15-25(19)28-3-2-4-32(38-28)43-18-22-6-5-20(16-36)12-26(22)34/h2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,40,41)/t24-/m0/s1

InChIKey

QZQFEJHDNYVBKL-DEOSSOPVSA-N

Compound name

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]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]+	581.19948	236.4
[M+Na]+	603.18142	244.7
[M-H]-	579.18492	241.2
[M+NH4]+	598.22602	229.4
[M+K]+	619.15536	239.1
[M+H-H2O]+	563.18946	209.8
[M+HCOO]-	625.19040	243.7
[M+CH3COO]-	639.20605	239.1
[M+Na-2H]-	601.16687	229.7
[M]+	580.19165	240.6
[M]-	580.19275	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.19948

236.4

[M+Na]+

603.18142

244.7

[M-H]-

579.18492

241.2

[M+NH4]+

598.22602

229.4

[M+K]+

619.15536

239.1

[M+H-H2O]+

563.18946

209.8

[M+HCOO]-

625.19040

243.7

[M+CH3COO]-

639.20605

239.1

[M+Na-2H]-

601.16687

229.7

[M]+

580.19165

240.6

[M]-

580.19275

240.6

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

Naperiglipron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe