PubChemLite - Schembl4801883 (C24H32FN5O2)

Structural Information

Molecular Formula

SMILES

CCONC(=O)C1=NC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)CN(C)CCCN(C)C

InChI

InChI=1S/C24H32FN5O2/c1-5-32-27-24(31)22-13-21-19(16-29(4)12-6-11-28(2)3)17-30(23(21)14-26-22)15-18-7-9-20(25)10-8-18/h7-10,13-14,17H,5-6,11-12,15-16H2,1-4H3,(H,27,31)

InChIKey

JVPXSZUDHNKQMS-UHFFFAOYSA-N

Compound name

3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-ethoxy-1-[(4-fluorophenyl)methyl]pyrrolo[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]+	442.26128	210.0
[M+Na]+	464.24322	215.2
[M-H]-	440.24672	216.3
[M+NH4]+	459.28782	219.9
[M+K]+	480.21716	211.7
[M+H-H2O]+	424.25126	197.7
[M+HCOO]-	486.25220	232.7
[M+CH3COO]-	500.26785	246.4
[M+Na-2H]-	462.22867	210.0
[M]+	441.25345	216.8
[M]-	441.25455	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.26128

210.0

[M+Na]+

464.24322

215.2

[M-H]-

440.24672

216.3

[M+NH4]+

459.28782

219.9

[M+K]+

480.21716

211.7

[M+H-H2O]+

424.25126

197.7

[M+HCOO]-

486.25220

232.7

[M+CH3COO]-

500.26785

246.4

[M+Na-2H]-

462.22867

210.0

[M]+

441.25345

216.8

[M]-

441.25455

216.8

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

Schembl4801883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe