PubChemLite - Bdbm1970 (C29H42N8O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)N4CCN(CC4)C)C5=C(C=CC=N5)NC(C)C

InChI

InChI=1S/C29H42N8O3S/c1-5-37(28-26(31-21(2)3)7-6-12-30-28)24-10-13-35(14-11-24)29(38)27-20-22-19-23(8-9-25(22)32-27)33-41(39,40)36-17-15-34(4)16-18-36/h6-9,12,19-21,24,31-33H,5,10-11,13-18H2,1-4H3

InChIKey

KNRHBEZSQPGTIN-UHFFFAOYSA-N

Compound name

N-[2-[4-[ethyl-[3-(propan-2-ylamino)pyridin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methylpiperazine-1-sulfonamide

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]+	583.31734	231.2
[M+Na]+	605.29928	231.2
[M-H]-	581.30278	236.8
[M+NH4]+	600.34388	229.2
[M+K]+	621.27322	225.5
[M+H-H2O]+	565.30732	219.8
[M+HCOO]-	627.30826	234.8
[M+CH3COO]-	641.32391	262.3
[M+Na-2H]-	603.28473	229.9
[M]+	582.30951	227.9
[M]-	582.31061	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.31734

231.2

[M+Na]+

605.29928

231.2

[M-H]-

581.30278

236.8

[M+NH4]+

600.34388

229.2

[M+K]+

621.27322

225.5

[M+H-H2O]+

565.30732

219.8

[M+HCOO]-

627.30826

234.8

[M+CH3COO]-

641.32391

262.3

[M+Na-2H]-

603.28473

229.9

[M]+

582.30951

227.9

[M]-

582.31061

227.9

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

Bdbm1970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe