PubChemLite - Abbv-744 (C28H30FN3O4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)C(C)(C)O)OC4=C(C=C(C=C4C)F)C)C

InChI

InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)

InChIKey

OEDSFMUSNZDJFD-UHFFFAOYSA-N

Compound name

N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-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]+	492.22933	223.8
[M+Na]+	514.21127	233.3
[M-H]-	490.21477	230.0
[M+NH4]+	509.25587	230.2
[M+K]+	530.18521	226.4
[M+H-H2O]+	474.21931	213.3
[M+HCOO]-	536.22025	238.7
[M+CH3COO]-	550.23590	244.2
[M+Na-2H]-	512.19672	221.0
[M]+	491.22150	228.2
[M]-	491.22260	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.22933

223.8

[M+Na]+

514.21127

233.3

[M-H]-

490.21477

230.0

[M+NH4]+

509.25587

230.2

[M+K]+

530.18521

226.4

[M+H-H2O]+

474.21931

213.3

[M+HCOO]-

536.22025

238.7

[M+CH3COO]-

550.23590

244.2

[M+Na-2H]-

512.19672

221.0

[M]+

491.22150

228.2

[M]-

491.22260

228.2

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

Abbv-744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe