PubChemLite - Chembl457434 (C26H28N4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5)OC

InChI

InChI=1S/C26H28N4O5/c1-32-21-5-3-16(12-23(21)33-2)11-19-14-20(29-26(27)28-19)17-7-9-30(10-8-17)25(31)18-4-6-22-24(13-18)35-15-34-22/h3-6,12-14,17H,7-11,15H2,1-2H3,(H2,27,28,29)

InChIKey

BZCMQWWDRNVXIY-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-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]+	477.21324	217.1
[M+Na]+	499.19518	221.9
[M-H]-	475.19868	227.1
[M+NH4]+	494.23978	219.2
[M+K]+	515.16912	219.0
[M+H-H2O]+	459.20322	204.3
[M+HCOO]-	521.20416	228.7
[M+CH3COO]-	535.21981	223.5
[M+Na-2H]-	497.18063	214.5
[M]+	476.20541	217.6
[M]-	476.20651	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21324

217.1

[M+Na]+

499.19518

221.9

[M-H]-

475.19868

227.1

[M+NH4]+

494.23978

219.2

[M+K]+

515.16912

219.0

[M+H-H2O]+

459.20322

204.3

[M+HCOO]-

521.20416

228.7

[M+CH3COO]-

535.21981

223.5

[M+Na-2H]-

497.18063

214.5

[M]+

476.20541

217.6

[M]-

476.20651

217.6

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

Chembl457434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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