PubChemLite - Chembl91351 (C23H32N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC(C)(C)CO

InChI

InChI=1S/C23H32N6O3/c1-16(2)26-18-6-5-9-24-20(18)28-10-12-29(13-11-28)22(32)19-8-7-17(14-25-19)21(31)27-23(3,4)15-30/h5-9,14,16,26,30H,10-13,15H2,1-4H3,(H,27,31)

InChIKey

RFZNCJMEFWTQIS-UHFFFAOYSA-N

Compound name

N-(1-hydroxy-2-methylpropan-2-yl)-6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-carboxamide

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]+	441.26088	208.0
[M+Na]+	463.24282	209.1
[M-H]-	439.24632	210.0
[M+NH4]+	458.28742	209.6
[M+K]+	479.21676	204.6
[M+H-H2O]+	423.25086	196.0
[M+HCOO]-	485.25180	217.8
[M+CH3COO]-	499.26745	234.7
[M+Na-2H]-	461.22827	208.3
[M]+	440.25305	203.7
[M]-	440.25415	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.26088

208.0

[M+Na]+

463.24282

209.1

[M-H]-

439.24632

210.0

[M+NH4]+

458.28742

209.6

[M+K]+

479.21676

204.6

[M+H-H2O]+

423.25086

196.0

[M+HCOO]-

485.25180

217.8

[M+CH3COO]-

499.26745

234.7

[M+Na-2H]-

461.22827

208.3

[M]+

440.25305

203.7

[M]-

440.25415

203.7

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

Chembl91351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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