PubChemLite - Plx51107 (C26H22N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3[C@@H](C)C4=CC=CC=N4)C5=CC=C(C=C5)C(=O)O)N=C2

InChI

InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1

InChIKey

AMSUHYUVOVCWTP-INIZCTEOSA-N

Compound name

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic 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]+	439.17648	205.5
[M+Na]+	461.15842	222.6
[M+NH4]+	456.20302	211.1
[M+K]+	477.13236	219.5
[M-H]-	437.16192	212.5
[M+Na-2H]-	459.14387	214.1
[M]+	438.16865	210.1
[M]-	438.16975	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17648

205.5

[M+Na]+

461.15842

222.6

[M+NH4]+

456.20302

211.1

[M+K]+

477.13236

219.5

[M-H]-

437.16192

212.5

[M+Na-2H]-

459.14387

214.1

[M]+

438.16865

210.1

[M]-

438.16975

210.1

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

Plx51107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe