PubChemLite - Freselestat (C23H28N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)C1=NN=C(O1)C(C)(C)C)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3

InChI

InChI=1S/C23H28N6O4/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/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)

InChIKey

YSIHYROEMJSOAS-UHFFFAOYSA-N

Compound name

2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-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]+	453.22448	210.6
[M+Na]+	475.20642	215.7
[M-H]-	451.20992	216.6
[M+NH4]+	470.25102	213.2
[M+K]+	491.18036	213.0
[M+H-H2O]+	435.21446	199.6
[M+HCOO]-	497.21540	225.0
[M+CH3COO]-	511.23105	239.0
[M+Na-2H]-	473.19187	209.0
[M]+	452.21665	213.3
[M]-	452.21775	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22448

210.6

[M+Na]+

475.20642

215.7

[M-H]-

451.20992

216.6

[M+NH4]+

470.25102

213.2

[M+K]+

491.18036

213.0

[M+H-H2O]+

435.21446

199.6

[M+HCOO]-

497.21540

225.0

[M+CH3COO]-

511.23105

239.0

[M+Na-2H]-

473.19187

209.0

[M]+

452.21665

213.3

[M]-

452.21775

213.3

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

Freselestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe