PubChemLite - Chembl282284 (C26H30N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N4O4/c1-32-21-7-4-17(5-8-21)14-20-16-22(29-26(27)28-20)18-10-12-30(13-11-18)25(31)19-6-9-23(33-2)24(15-19)34-3/h4-9,15-16,18H,10-14H2,1-3H3,(H2,27,28,29)

InChIKey

VIHNEVLGKGVHMA-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(3,4-dimethoxyphenyl)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]+	463.23398	216.2
[M+Na]+	485.21592	220.6
[M-H]-	461.21942	223.7
[M+NH4]+	480.26052	218.9
[M+K]+	501.18986	215.2
[M+H-H2O]+	445.22396	202.0
[M+HCOO]-	507.22490	230.4
[M+CH3COO]-	521.24055	238.3
[M+Na-2H]-	483.20137	214.2
[M]+	462.22615	215.8
[M]-	462.22725	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23398

216.2

[M+Na]+

485.21592

220.6

[M-H]-

461.21942

223.7

[M+NH4]+

480.26052

218.9

[M+K]+

501.18986

215.2

[M+H-H2O]+

445.22396

202.0

[M+HCOO]-

507.22490

230.4

[M+CH3COO]-

521.24055

238.3

[M+Na-2H]-

483.20137

214.2

[M]+

462.22615

215.8

[M]-

462.22725

215.8

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

Chembl282284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe