PubChemLite - Chembl24898 (C24H24Cl2N4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H24Cl2N4O2/c1-32-19-5-2-15(3-6-19)12-18-14-22(29-24(27)28-18)16-8-10-30(11-9-16)23(31)17-4-7-20(25)21(26)13-17/h2-7,13-14,16H,8-12H2,1H3,(H2,27,28,29)

InChIKey

DWKFRAUEEQXQMU-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(3,4-dichlorophenyl)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]+	471.13490	212.2
[M+Na]+	493.11684	219.0
[M-H]-	469.12034	218.8
[M+NH4]+	488.16144	216.4
[M+K]+	509.09078	210.6
[M+H-H2O]+	453.12488	199.3
[M+HCOO]-	515.12582	217.3
[M+CH3COO]-	529.14147	218.4
[M+Na-2H]-	491.10229	209.8
[M]+	470.12707	212.5
[M]-	470.12817	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.13490

212.2

[M+Na]+

493.11684

219.0

[M-H]-

469.12034

218.8

[M+NH4]+

488.16144

216.4

[M+K]+

509.09078

210.6

[M+H-H2O]+

453.12488

199.3

[M+HCOO]-

515.12582

217.3

[M+CH3COO]-

529.14147

218.4

[M+Na-2H]-

491.10229

209.8

[M]+

470.12707

212.5

[M]-

470.12817

212.5

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

Chembl24898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe