PubChemLite - Schembl4801135 (C27H26FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC(=O)N1)CC2=CN(C3=CN=C(C=C32)C(=O)NOCC4=CC=CC=C4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C27H26FN5O3/c28-22-8-6-19(7-9-22)14-33-16-21(15-32-11-10-29-26(34)17-32)23-12-24(30-13-25(23)33)27(35)31-36-18-20-4-2-1-3-5-20/h1-9,12-13,16H,10-11,14-15,17-18H2,(H,29,34)(H,31,35)

InChIKey

NUDCWJRKXCUHRU-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]-N-phenylmethoxypyrrolo[2,3-c]pyridine-5-carboxamide

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]+	488.20925	215.9
[M+Na]+	510.19119	220.9
[M-H]-	486.19469	221.3
[M+NH4]+	505.23579	218.2
[M+K]+	526.16513	212.2
[M+H-H2O]+	470.19923	201.2
[M+HCOO]-	532.20017	228.4
[M+CH3COO]-	546.21582	221.1
[M+Na-2H]-	508.17664	215.2
[M]+	487.20142	213.2
[M]-	487.20252	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20925

215.9

[M+Na]+

510.19119

220.9

[M-H]-

486.19469

221.3

[M+NH4]+

505.23579

218.2

[M+K]+

526.16513

212.2

[M+H-H2O]+

470.19923

201.2

[M+HCOO]-

532.20017

228.4

[M+CH3COO]-

546.21582

221.1

[M+Na-2H]-

508.17664

215.2

[M]+

487.20142

213.2

[M]-

487.20252

213.2

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

Schembl4801135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe