PubChemLite - Gsk126 (C31H38N6O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCNCC4)C(=O)NCC5=C(C=C(NC5=O)C)C)C

InChI

InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1

InChIKey

FKSFKBQGSFSOSM-QFIPXVFZSA-N

Compound name

1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-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]+	527.31288	234.8
[M+Na]+	549.29482	248.8
[M+NH4]+	544.33942	238.3
[M+K]+	565.26876	243.2
[M-H]-	525.29832	239.8
[M+Na-2H]-	547.28027	240.3
[M]+	526.30505	238.0
[M]-	526.30615	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.31288

234.8

[M+Na]+

549.29482

248.8

[M+NH4]+

544.33942

238.3

[M+K]+

565.26876

243.2

[M-H]-

525.29832

239.8

[M+Na-2H]-

547.28027

240.3

[M]+

526.30505

238.0

[M]-

526.30615

238.0

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

Gsk126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe