PubChemLite - Ningetinib (C31H29FN4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OCC(C)(C)O)F

InChI

InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)

InChIKey

VQYYQSZNRVQLIS-UHFFFAOYSA-N

Compound name

N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-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]+	557.21948	237.7
[M+Na]+	579.20142	245.7
[M-H]-	555.20492	246.5
[M+NH4]+	574.24602	239.3
[M+K]+	595.17536	239.3
[M+H-H2O]+	539.20946	224.0
[M+HCOO]-	601.21040	252.6
[M+CH3COO]-	615.22605	254.3
[M+Na-2H]-	577.18687	237.0
[M]+	556.21165	243.1
[M]-	556.21275	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.21948

237.7

[M+Na]+

579.20142

245.7

[M-H]-

555.20492

246.5

[M+NH4]+

574.24602

239.3

[M+K]+

595.17536

239.3

[M+H-H2O]+

539.20946

224.0

[M+HCOO]-

601.21040

252.6

[M+CH3COO]-

615.22605

254.3

[M+Na-2H]-

577.18687

237.0

[M]+

556.21165

243.1

[M]-

556.21275

243.1

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

Ningetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe