PubChemLite - Library 16 (C30H28FN5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=CC=C3F)N(CCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C30H28FN5O2/c1-2-38-30(37)34-26-19-25-27(35-28(32-25)23-15-9-10-16-24(23)31)29(33-26)36(20-22-13-7-4-8-14-22)18-17-21-11-5-3-6-12-21/h3-16,19H,2,17-18,20H2,1H3,(H,32,35)(H,33,34,37)

InChIKey

XWVFVITVPYKIMH-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate

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]+	510.23000	222.1
[M+Na]+	532.21194	227.0
[M-H]-	508.21544	230.3
[M+NH4]+	527.25654	225.2
[M+K]+	548.18588	218.8
[M+H-H2O]+	492.21998	207.3
[M+HCOO]-	554.22092	240.3
[M+CH3COO]-	568.23657	228.0
[M+Na-2H]-	530.19739	223.7
[M]+	509.22217	223.3
[M]-	509.22327	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.23000

222.1

[M+Na]+

532.21194

227.0

[M-H]-

508.21544

230.3

[M+NH4]+

527.25654

225.2

[M+K]+

548.18588

218.8

[M+H-H2O]+

492.21998

207.3

[M+HCOO]-

554.22092

240.3

[M+CH3COO]-

568.23657

228.0

[M+Na-2H]-

530.19739

223.7

[M]+

509.22217

223.3

[M]-

509.22327

223.3

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

Library 16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe