PubChemLite - Chembl3542273 (C20H23FN4O3)

Structural Information

Molecular Formula

SMILES

CCNCC(NC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)O

InChI

InChI=1S/C20H23FN4O3/c1-4-22-9-17(26)25-20(28)18-10(2)16(23-11(18)3)8-14-13-7-12(21)5-6-15(13)24-19(14)27/h5-8,17,22-23,26H,4,9H2,1-3H3,(H,24,27)(H,25,28)/b14-8-

InChIKey

QUJFMDVNASGNAN-ZSOIEALJSA-N

Compound name

N-[2-(ethylamino)-1-hydroxyethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-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]+	387.18268	192.4
[M+Na]+	409.16462	198.5
[M-H]-	385.16812	193.3
[M+NH4]+	404.20922	203.7
[M+K]+	425.13856	191.8
[M+H-H2O]+	369.17266	184.3
[M+HCOO]-	431.17360	207.6
[M+CH3COO]-	445.18925	221.2
[M+Na-2H]-	407.15007	187.5
[M]+	386.17485	189.0
[M]-	386.17595	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18268

192.4

[M+Na]+

409.16462

198.5

[M-H]-

385.16812

193.3

[M+NH4]+

404.20922

203.7

[M+K]+

425.13856

191.8

[M+H-H2O]+

369.17266

184.3

[M+HCOO]-

431.17360

207.6

[M+CH3COO]-

445.18925

221.2

[M+Na-2H]-

407.15007

187.5

[M]+

386.17485

189.0

[M]-

386.17595

189.0

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

Chembl3542273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe