PubChemLite - Bdbm1957 (C26H36N6O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4=C(C=CC=N4)NC(C)C

InChI

InChI=1S/C26H36N6O3S/c1-5-13-32(25-23(28-18(2)3)7-6-12-27-25)21-10-14-31(15-11-21)26(33)24-17-19-16-20(30-36(4,34)35)8-9-22(19)29-24/h6-9,12,16-18,21,28-30H,5,10-11,13-15H2,1-4H3

InChIKey

DZKQDDOGORSZDZ-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-(propan-2-ylamino)pyridin-2-yl]-propylamino]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]+	513.26424	219.8
[M+Na]+	535.24618	222.0
[M-H]-	511.24968	225.7
[M+NH4]+	530.29078	223.8
[M+K]+	551.22012	216.9
[M+H-H2O]+	495.25422	209.7
[M+HCOO]-	557.25516	229.8
[M+CH3COO]-	571.27081	249.9
[M+Na-2H]-	533.23163	219.7
[M]+	512.25641	220.5
[M]-	512.25751	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.26424

219.8

[M+Na]+

535.24618

222.0

[M-H]-

511.24968

225.7

[M+NH4]+

530.29078

223.8

[M+K]+

551.22012

216.9

[M+H-H2O]+

495.25422

209.7

[M+HCOO]-

557.25516

229.8

[M+CH3COO]-

571.27081

249.9

[M+Na-2H]-

533.23163

219.7

[M]+

512.25641

220.5

[M]-

512.25751

220.5

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

Bdbm1957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe