PubChemLite - N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1h-imidazol-1-yl)-6-methylpyrimidin-4-yl]-d-prolinamide (C22H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1

InChIKey

LBCGUKCXRVUULK-QGZVFWFLSA-N

Compound name

(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide

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]+	421.19826	196.2
[M+Na]+	443.18020	201.9
[M-H]-	419.18370	205.6
[M+NH4]+	438.22480	202.1
[M+K]+	459.15414	199.1
[M+H-H2O]+	403.18824	185.5
[M+HCOO]-	465.18918	210.5
[M+CH3COO]-	479.20483	204.3
[M+Na-2H]-	441.16565	192.1
[M]+	420.19043	197.4
[M]-	420.19153	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.19826

196.2

[M+Na]+

443.18020

201.9

[M-H]-

419.18370

205.6

[M+NH4]+

438.22480

202.1

[M+K]+

459.15414

199.1

[M+H-H2O]+

403.18824

185.5

[M+HCOO]-

465.18918

210.5

[M+CH3COO]-

479.20483

204.3

[M+Na-2H]-

441.16565

192.1

[M]+

420.19043

197.4

[M]-

420.19153

197.4

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1h-imidazol-1-yl)-6-methylpyrimidin-4-yl]-d-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe