PubChemLite - Bdbm1950 (C24H31N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H31N5O2/c1-16(2)26-20-5-4-10-25-23(20)28(3)19-8-11-29(12-9-19)24(31)22-14-18-7-6-17(15-30)13-21(18)27-22/h4-7,10,13-14,16,19,26-27,30H,8-9,11-12,15H2,1-3H3

InChIKey

OUNRDFKCBXJLCA-UHFFFAOYSA-N

Compound name

[6-(hydroxymethyl)-1H-indol-2-yl]-[4-[methyl-[3-(propan-2-ylamino)pyridin-2-yl]amino]piperidin-1-yl]methanone

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]+	422.25505	201.9
[M+Na]+	444.23699	204.8
[M-H]-	420.24049	206.9
[M+NH4]+	439.28159	208.7
[M+K]+	460.21093	199.3
[M+H-H2O]+	404.24503	190.7
[M+HCOO]-	466.24597	215.9
[M+CH3COO]-	480.26162	208.2
[M+Na-2H]-	442.22244	200.6
[M]+	421.24722	198.8
[M]-	421.24832	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.25505

201.9

[M+Na]+

444.23699

204.8

[M-H]-

420.24049

206.9

[M+NH4]+

439.28159

208.7

[M+K]+

460.21093

199.3

[M+H-H2O]+

404.24503

190.7

[M+HCOO]-

466.24597

215.9

[M+CH3COO]-

480.26162

208.2

[M+Na-2H]-

442.22244

200.6

[M]+

421.24722

198.8

[M]-

421.24832

198.8

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

Bdbm1950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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