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	235.1
[M+Na]+	549.29482	240.4
[M-H]-	525.29832	240.0
[M+NH4]+	544.33942	234.9
[M+K]+	565.26876	230.5
[M+H-H2O]+	509.30286	221.8
[M+HCOO]-	571.30380	243.3
[M+CH3COO]-	585.31945	238.7
[M+Na-2H]-	547.28027	229.3
[M]+	526.30505	232.9
[M]-	526.30615	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.31288

235.1

[M+Na]+

549.29482

240.4

[M-H]-

525.29832

240.0

[M+NH4]+

544.33942

234.9

[M+K]+

565.26876

230.5

[M+H-H2O]+

509.30286

221.8

[M+HCOO]-

571.30380

243.3

[M+CH3COO]-

585.31945

238.7

[M+Na-2H]-

547.28027

229.3

[M]+

526.30505

232.9

[M]-

526.30615

232.9

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

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