Brn 5637351 (C21H27N5O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)N2[C@@H]3CC[C@H]2CC(C3)NC(=O)C4=CN=C(N=C4OC)N

InChI

InChI=1S/C21H27N5O2/c1-13(14-6-4-3-5-7-14)26-16-8-9-17(26)11-15(10-16)24-19(27)18-12-23-21(22)25-20(18)28-2/h3-7,12-13,15-17H,8-11H2,1-2H3,(H,24,27)(H2,22,23,25)/t13?,15?,16-,17+

InChIKey

QTSYYHZGKILWLI-BWPPORJPSA-N

Compound name

2-amino-4-methoxy-N-[(1R,5S)-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-5-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]+	382.223736	191.4
[M+Na]+	404.205678	195.0
[M-H]-	380.209184	195.5
[M+NH4]+	399.250283	201.0
[M+K]+	420.179618	190.1
[M+H-H2O]+	364.213720	180.6
[M+HCOO]-	426.214661	205.3
[M+CH3COO]-	440.230311	198.6
[M+Na-2H]-	402.191126	191.1
[M]+	381.21591142	187.9
[M]-	381.21700858	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.223736

191.4

[M+Na]+

404.205678

195.0

[M-H]-

380.209184

195.5

[M+NH4]+

399.250283

201.0

[M+K]+

420.179618

190.1

[M+H-H2O]+

364.213720

180.6

[M+HCOO]-

426.214661

205.3

[M+CH3COO]-

440.230311

198.6

[M+Na-2H]-

402.191126

191.1

[M]+

381.21591142

187.9

[M]-

381.21700858

187.9

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

Brn 5637351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe