PubChemLite - 179556-58-2 (C24H31N5O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4=C(C=CC=N4)COC

InChI

InChI=1S/C24H31N5O4S/c1-4-29(23-17(16-33-2)6-5-11-25-23)20-9-12-28(13-10-20)24(30)22-15-18-14-19(27-34(3,31)32)7-8-21(18)26-22/h5-8,11,14-15,20,26-27H,4,9-10,12-13,16H2,1-3H3

InChIKey

CACRBZIDSIEGGV-UHFFFAOYSA-N

Compound name

N-[2-[4-[ethyl-[3-(methoxymethyl)pyridin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

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]+	486.21698	213.5
[M+Na]+	508.19892	217.7
[M-H]-	484.20242	219.8
[M+NH4]+	503.24352	219.0
[M+K]+	524.17286	212.7
[M+H-H2O]+	468.20696	203.5
[M+HCOO]-	530.20790	224.3
[M+CH3COO]-	544.22355	240.2
[M+Na-2H]-	506.18437	214.1
[M]+	485.20915	216.1
[M]-	485.21025	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.21698

213.5

[M+Na]+

508.19892

217.7

[M-H]-

484.20242

219.8

[M+NH4]+

503.24352

219.0

[M+K]+

524.17286

212.7

[M+H-H2O]+

468.20696

203.5

[M+HCOO]-

530.20790

224.3

[M+CH3COO]-

544.22355

240.2

[M+Na-2H]-

506.18437

214.1

[M]+

485.20915

216.1

[M]-

485.21025

216.1

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

179556-58-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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