PubChemLite - B 8370 (C28H41ClN4O2)

Structural Information

Molecular Formula

SMILES

CCCC(CCC)C(=O)NC1=NC(=NC(=C1C2=CC=C(C=C2)Cl)CC)NC(=O)C(CCC)CCC

InChI

InChI=1S/C28H41ClN4O2/c1-6-11-20(12-7-2)26(34)31-25-24(19-15-17-22(29)18-16-19)23(10-5)30-28(32-25)33-27(35)21(13-8-3)14-9-4/h15-18,20-21H,6-14H2,1-5H3,(H2,30,31,32,33,34,35)

InChIKey

RGEWLKLRTWXPDT-UHFFFAOYSA-N

Compound name

N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide

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]+	501.29908	229.3
[M+Na]+	523.28102	231.7
[M-H]-	499.28452	231.8
[M+NH4]+	518.32562	233.9
[M+K]+	539.25496	225.0
[M+H-H2O]+	483.28906	218.6
[M+HCOO]-	545.29000	240.6
[M+CH3COO]-	559.30565	251.4
[M+Na-2H]-	521.26647	223.4
[M]+	500.29125	235.6
[M]-	500.29235	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.29908

229.3

[M+Na]+

523.28102

231.7

[M-H]-

499.28452

231.8

[M+NH4]+

518.32562

233.9

[M+K]+

539.25496

225.0

[M+H-H2O]+

483.28906

218.6

[M+HCOO]-

545.29000

240.6

[M+CH3COO]-

559.30565

251.4

[M+Na-2H]-

521.26647

223.4

[M]+

500.29125

235.6

[M]-

500.29235

235.6

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

B 8370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe