PubChemLite - 1-[(5-methanesulfonamidoindol-2-yl)carbonyl]-4-[n-methyl-n-[3-(isopropylamino)-2-pyridazinyl]amino]piperidine (C23H31N7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=NC=C1)N(C)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C23H31N7O3S/c1-15(2)25-20-7-10-24-27-22(20)29(3)18-8-11-30(12-9-18)23(31)21-14-16-13-17(28-34(4,32)33)5-6-19(16)26-21/h5-7,10,13-15,18,26,28H,8-9,11-12H2,1-4H3,(H,24,25)

InChIKey

JJUAIEVIRYJTOK-UHFFFAOYSA-N

Compound name

N-[2-[4-[methyl-[4-(propan-2-ylamino)pyridazin-3-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]+	486.22820	211.2
[M+Na]+	508.21014	215.0
[M-H]-	484.21364	216.7
[M+NH4]+	503.25474	215.2
[M+K]+	524.18408	210.0
[M+H-H2O]+	468.21818	201.2
[M+HCOO]-	530.21912	221.0
[M+CH3COO]-	544.23477	244.0
[M+Na-2H]-	506.19559	212.6
[M]+	485.22037	211.6
[M]-	485.22147	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.22820

211.2

[M+Na]+

508.21014

215.0

[M-H]-

484.21364

216.7

[M+NH4]+

503.25474

215.2

[M+K]+

524.18408

210.0

[M+H-H2O]+

468.21818

201.2

[M+HCOO]-

530.21912

221.0

[M+CH3COO]-

544.23477

244.0

[M+Na-2H]-

506.19559

212.6

[M]+

485.22037

211.6

[M]-

485.22147

211.6

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

1-[(5-methanesulfonamidoindol-2-yl)carbonyl]-4-[n-methyl-n-[3-(isopropylamino)-2-pyridazinyl]amino]piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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