PubChemLite - Chembl457012 (C31H30N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC(=NC(=C2)CC3=CC=C(C=C3)OCC4=CC=CC=C4)N)C(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C31H30N4O4/c32-31-33-25(16-21-6-9-26(10-7-21)37-19-22-4-2-1-3-5-22)18-27(34-31)23-12-14-35(15-13-23)30(36)24-8-11-28-29(17-24)39-20-38-28/h1-11,17-18,23H,12-16,19-20H2,(H2,32,33,34)

InChIKey

XSSTVQAZRPDTGX-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-phenylmethoxyphenyl)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]+	523.23398	226.6
[M+Na]+	545.21592	229.5
[M-H]-	521.21942	238.5
[M+NH4]+	540.26052	225.8
[M+K]+	561.18986	224.8
[M+H-H2O]+	505.22396	212.0
[M+HCOO]-	567.22490	237.3
[M+CH3COO]-	581.24055	231.5
[M+Na-2H]-	543.20137	224.0
[M]+	522.22615	223.9
[M]-	522.22725	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.23398

226.6

[M+Na]+

545.21592

229.5

[M-H]-

521.21942

238.5

[M+NH4]+

540.26052

225.8

[M+K]+

561.18986

224.8

[M+H-H2O]+

505.22396

212.0

[M+HCOO]-

567.22490

237.3

[M+CH3COO]-

581.24055

231.5

[M+Na-2H]-

543.20137

224.0

[M]+

522.22615

223.9

[M]-

522.22725

223.9

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

Chembl457012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe