PubChemLite - 1021950-26-4 (C31H31FN6O5)

Structural Information

Molecular Formula

SMILES

C1CC1(C(=O)NC2=CC=C(C=C2)OC3=C4C=C(NC4=NC=C3)C(=O)NCCN5CCOCC5)C(=O)NC6=CC=C(C=C6)F

InChI

InChI=1S/C31H31FN6O5/c32-20-1-3-21(4-2-20)35-29(40)31(10-11-31)30(41)36-22-5-7-23(8-6-22)43-26-9-12-33-27-24(26)19-25(37-27)28(39)34-13-14-38-15-17-42-18-16-38/h1-9,12,19H,10-11,13-18H2,(H,33,37)(H,34,39)(H,35,40)(H,36,41)

InChIKey

PKOVTRMHYNEBDU-UHFFFAOYSA-N

Compound name

1-N'-(4-fluorophenyl)-1-N-[4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

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]+	587.24128	224.8
[M+Na]+	609.22322	227.7
[M-H]-	585.22672	234.5
[M+NH4]+	604.26782	220.0
[M+K]+	625.19716	222.7
[M+H-H2O]+	569.23126	213.3
[M+HCOO]-	631.23220	238.0
[M+CH3COO]-	645.24785	228.5
[M+Na-2H]-	607.20867	226.0
[M]+	586.23345	224.9
[M]-	586.23455	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.24128

224.8

[M+Na]+

609.22322

227.7

[M-H]-

585.22672

234.5

[M+NH4]+

604.26782

220.0

[M+K]+

625.19716

222.7

[M+H-H2O]+

569.23126

213.3

[M+HCOO]-

631.23220

238.0

[M+CH3COO]-

645.24785

228.5

[M+Na-2H]-

607.20867

226.0

[M]+

586.23345

224.9

[M]-

586.23455

224.9

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

1021950-26-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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