PubChemLite - Gsk2239633a (C24H25ClN4O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NCC1=CC(=CC=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl)O

InChI

InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)

InChIKey

YTEVTHHGQMUPHC-UHFFFAOYSA-N

Compound name

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-hydroxy-2-methylpropanamide

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]+	549.10278	228.3
[M+Na]+	571.08472	236.3
[M-H]-	547.08822	236.6
[M+NH4]+	566.12932	235.9
[M+K]+	587.05866	230.2
[M+H-H2O]+	531.09276	222.6
[M+HCOO]-	593.09370	234.3
[M+CH3COO]-	607.10935	243.6
[M+Na-2H]-	569.07017	230.0
[M]+	548.09495	238.7
[M]-	548.09605	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.10278

228.3

[M+Na]+

571.08472

236.3

[M-H]-

547.08822

236.6

[M+NH4]+

566.12932

235.9

[M+K]+

587.05866

230.2

[M+H-H2O]+

531.09276

222.6

[M+HCOO]-

593.09370

234.3

[M+CH3COO]-

607.10935

243.6

[M+Na-2H]-

569.07017

230.0

[M]+

548.09495

238.7

[M]-

548.09605

238.7

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

Gsk2239633a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe