PubChemLite - Gb3cx2bg84 (C29H32FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)OC(C)(C)C(=O)N[C@@H](C)[C@@H](CC2=CC=C(C=C2)OCC[18F])C3=CC=CC(=C3)C#N

InChI

InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1/i30-1

InChIKey

XIYPJXKEMLKFMD-MSNFMOCCSA-N

Compound name

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoranylethoxy)phenyl]butan-2-yl]-2-methyl-2-(5-methylpyridin-2-yl)oxypropanamide

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]+	489.25258	225.2
[M+Na]+	511.23452	229.8
[M-H]-	487.23802	228.4
[M+NH4]+	506.27912	228.7
[M+K]+	527.20846	223.3
[M+H-H2O]+	471.24256	206.4
[M+HCOO]-	533.24350	236.8
[M+CH3COO]-	547.25915	250.2
[M+Na-2H]-	509.21997	222.2
[M]+	488.24475	221.3
[M]-	488.24585	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.25258

225.2

[M+Na]+

511.23452

229.8

[M-H]-

487.23802

228.4

[M+NH4]+

506.27912

228.7

[M+K]+

527.20846

223.3

[M+H-H2O]+

471.24256

206.4

[M+HCOO]-

533.24350

236.8

[M+CH3COO]-

547.25915

250.2

[M+Na-2H]-

509.21997

222.2

[M]+

488.24475

221.3

[M]-

488.24585

221.3

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

Gb3cx2bg84

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe