PubChemLite - Chembl457661 (C25H25N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OC=N5

InChI

InChI=1S/C25H25N5O3/c1-32-20-5-2-16(3-6-20)12-19-14-21(29-25(26)28-19)17-8-10-30(11-9-17)24(31)18-4-7-23-22(13-18)27-15-33-23/h2-7,13-15,17H,8-12H2,1H3,(H2,26,28,29)

InChIKey

RBYQZDSZCRASKT-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzoxazol-5-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]+	444.20302	208.4
[M+Na]+	466.18496	214.9
[M-H]-	442.18846	217.0
[M+NH4]+	461.22956	211.8
[M+K]+	482.15890	208.9
[M+H-H2O]+	426.19300	194.8
[M+HCOO]-	488.19394	222.4
[M+CH3COO]-	502.20959	215.4
[M+Na-2H]-	464.17041	208.4
[M]+	443.19519	208.0
[M]-	443.19629	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20302

208.4

[M+Na]+

466.18496

214.9

[M-H]-

442.18846

217.0

[M+NH4]+

461.22956

211.8

[M+K]+

482.15890

208.9

[M+H-H2O]+

426.19300

194.8

[M+HCOO]-

488.19394

222.4

[M+CH3COO]-

502.20959

215.4

[M+Na-2H]-

464.17041

208.4

[M]+

443.19519

208.0

[M]-

443.19629

208.0

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

Chembl457661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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