PubChemLite - Epz015666 (C20H25N5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC2=CC=CC=C21)C[C@H](CNC(=O)C3=CC(=NC=N3)NC4COC4)O

InChI

InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1

InChIKey

ZKXZLIFRWWKZRY-KRWDZBQOSA-N

Compound name

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-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]+	384.20302	190.2
[M+Na]+	406.18496	190.3
[M-H]-	382.18846	193.7
[M+NH4]+	401.22956	188.5
[M+K]+	422.15890	190.7
[M+H-H2O]+	366.19300	171.8
[M+HCOO]-	428.19394	201.6
[M+CH3COO]-	442.20959	223.9
[M+Na-2H]-	404.17041	193.2
[M]+	383.19519	194.5
[M]-	383.19629	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20302

190.2

[M+Na]+

406.18496

190.3

[M-H]-

382.18846

193.7

[M+NH4]+

401.22956

188.5

[M+K]+

422.15890

190.7

[M+H-H2O]+

366.19300

171.8

[M+HCOO]-

428.19394

201.6

[M+CH3COO]-

442.20959

223.9

[M+Na-2H]-

404.17041

193.2

[M]+

383.19519

194.5

[M]-

383.19629

194.5

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

Epz015666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe