PubChemLite - Bdbm1966 (C25H34N6O3S)

Structural Information

Molecular Formula

SMILES

CCCNC1=C(N=CC=C1)N(CC)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C25H34N6O3S/c1-4-12-26-22-7-6-13-27-24(22)31(5-2)20-10-14-30(15-11-20)25(32)23-17-18-16-19(29-35(3,33)34)8-9-21(18)28-23/h6-9,13,16-17,20,26,28-29H,4-5,10-12,14-15H2,1-3H3

InChIKey

OBTGJZLEVCWWLN-UHFFFAOYSA-N

Compound name

N-[2-[4-[ethyl-[3-(propylamino)-2-pyridinyl]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]+	499.24858	216.2
[M+Na]+	521.23052	219.3
[M-H]-	497.23402	222.2
[M+NH4]+	516.27512	220.9
[M+K]+	537.20446	213.5
[M+H-H2O]+	481.23856	205.9
[M+HCOO]-	543.23950	227.5
[M+CH3COO]-	557.25515	246.1
[M+Na-2H]-	519.21597	217.3
[M]+	498.24075	217.1
[M]-	498.24185	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24858

216.2

[M+Na]+

521.23052

219.3

[M-H]-

497.23402

222.2

[M+NH4]+

516.27512

220.9

[M+K]+

537.20446

213.5

[M+H-H2O]+

481.23856

205.9

[M+HCOO]-

543.23950

227.5

[M+CH3COO]-

557.25515

246.1

[M+Na-2H]-

519.21597

217.3

[M]+

498.24075

217.1

[M]-

498.24185

217.1

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

Bdbm1966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe