Chembl462296 (C25H24N4O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=NC(=NC(=C2)CC3=CC4=C(C=C3)OCO4)N)C(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H24N4O5/c26-25-27-18(9-15-1-3-20-22(10-15)33-13-31-20)12-19(28-25)16-5-7-29(8-6-16)24(30)17-2-4-21-23(11-17)34-14-32-21/h1-4,10-12,16H,5-9,13-14H2,(H2,26,27,28)

InChIKey

BOELLOVDSWNQEF-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)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]+	461.181956	207.0
[M+Na]+	483.163898	212.2
[M-H]-	459.167404	219.2
[M+NH4]+	478.208503	209.7
[M+K]+	499.137838	211.2
[M+H-H2O]+	443.171940	197.1
[M+HCOO]-	505.172881	216.3
[M+CH3COO]-	519.188531	214.2
[M+Na-2H]-	481.149346	203.9
[M]+	460.17413142	206.6
[M]-	460.17522858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.181956

207.0

[M+Na]+

483.163898

212.2

[M-H]-

459.167404

219.2

[M+NH4]+

478.208503

209.7

[M+K]+

499.137838

211.2

[M+H-H2O]+

443.171940

197.1

[M+HCOO]-

505.172881

216.3

[M+CH3COO]-

519.188531

214.2

[M+Na-2H]-

481.149346

203.9

[M]+

460.17413142

206.6

[M]-

460.17522858

206.6

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

Chembl462296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe