PubChemLite - Schembl17157089 (C23H30N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]([C@H](C1=NN=C(O1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3

InChI

InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1

InChIKey

HMPQTEPEMQZWQH-QZTJIDSGSA-N

Compound name

2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide

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]+	455.24013	211.4
[M+Na]+	477.22207	215.7
[M-H]-	453.22557	216.1
[M+NH4]+	472.26667	213.3
[M+K]+	493.19601	213.0
[M+H-H2O]+	437.23011	200.7
[M+HCOO]-	499.23105	224.1
[M+CH3COO]-	513.24670	237.7
[M+Na-2H]-	475.20752	209.4
[M]+	454.23230	213.0
[M]-	454.23340	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.24013

211.4

[M+Na]+

477.22207

215.7

[M-H]-

453.22557

216.1

[M+NH4]+

472.26667

213.3

[M+K]+

493.19601

213.0

[M+H-H2O]+

437.23011

200.7

[M+HCOO]-

499.23105

224.1

[M+CH3COO]-

513.24670

237.7

[M+Na-2H]-

475.20752

209.4

[M]+

454.23230

213.0

[M]-

454.23340

213.0

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

Schembl17157089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe