PubChemLite - Chembl3542323 (C22H27FN4O3)

Structural Information

Molecular Formula

SMILES

CCN(CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)CCO

InChI

InChI=1S/C22H27FN4O3/c1-4-27(9-10-28)8-7-24-22(30)20-13(2)19(25-14(20)3)12-17-16-11-15(23)5-6-18(16)26-21(17)29/h5-6,11-12,25,28H,4,7-10H2,1-3H3,(H,24,30)(H,26,29)/b17-12-

InChIKey

LUEBEPGSIMTQCE-ATVHPVEESA-N

Compound name

N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-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]+	415.21401	201.1
[M+Na]+	437.19595	206.6
[M-H]-	413.19945	202.9
[M+NH4]+	432.24055	211.9
[M+K]+	453.16989	200.3
[M+H-H2O]+	397.20399	192.4
[M+HCOO]-	459.20493	217.1
[M+CH3COO]-	473.22058	229.0
[M+Na-2H]-	435.18140	195.6
[M]+	414.20618	200.1
[M]-	414.20728	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21401

201.1

[M+Na]+

437.19595

206.6

[M-H]-

413.19945

202.9

[M+NH4]+

432.24055

211.9

[M+K]+

453.16989

200.3

[M+H-H2O]+

397.20399

192.4

[M+HCOO]-

459.20493

217.1

[M+CH3COO]-

473.22058

229.0

[M+Na-2H]-

435.18140

195.6

[M]+

414.20618

200.1

[M]-

414.20728

200.1

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

Chembl3542323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe