PubChemLite - Segigratinib (C27H28Cl2N6O3)

Structural Information

Molecular Formula

SMILES

CC1(CN(CCN1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3C=CC(=N4)C5=C(C(=CC(=C5Cl)OC)OC)Cl)C

InChI

InChI=1S/C27H28Cl2N6O3/c1-27(2)14-35(12-11-30-27)16-7-5-15(6-8-16)26(36)32-25-17-9-10-18(31-24(17)33-34-25)21-22(28)19(37-3)13-20(38-4)23(21)29/h5-10,13,30H,11-12,14H2,1-4H3,(H2,31,32,33,34,36)

InChIKey

QNXOYMFBIACDSL-UHFFFAOYSA-N

Compound name

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-(3,3-dimethylpiperazin-1-yl)benzamide

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]+	555.16728	230.2
[M+Na]+	577.14922	246.4
[M+NH4]+	572.19382	236.0
[M+K]+	593.12316	238.0
[M-H]-	553.15272	235.2
[M+Na-2H]-	575.13467	238.1
[M]+	554.15945	234.6
[M]-	554.16055	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16728

230.2

[M+Na]+

577.14922

246.4

[M+NH4]+

572.19382

236.0

[M+K]+

593.12316

238.0

[M-H]-

553.15272

235.2

[M+Na-2H]-

575.13467

238.1

[M]+

554.15945

234.6

[M]-

554.16055

234.6

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

Segigratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe