PubChemLite - Ucb7362 (C25H26ClN5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](CCO1)N2C(=O)C[C@@](N=C2N)(C)C3=C(C(=CC=C3)NC(=O)C4=CC=CC(=C4)C#N)Cl

InChI

InChI=1S/C25H26ClN5O3/c1-15-11-18(9-10-34-15)31-21(32)13-25(2,30-24(31)28)19-7-4-8-20(22(19)26)29-23(33)17-6-3-5-16(12-17)14-27/h3-8,12,15,18H,9-11,13H2,1-2H3,(H2,28,30)(H,29,33)/t15-,18-,25+/m1/s1

InChIKey

AWSRDDSRQUJMAJ-JTJQLJSMSA-N

Compound name

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-cyanobenzamide

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]+	480.17970	219.4
[M+Na]+	502.16164	227.7
[M-H]-	478.16514	225.7
[M+NH4]+	497.20624	223.4
[M+K]+	518.13558	219.3
[M+H-H2O]+	462.16968	201.5
[M+HCOO]-	524.17062	225.6
[M+CH3COO]-	538.18627	224.0
[M+Na-2H]-	500.14709	216.2
[M]+	479.17187	211.5
[M]-	479.17297	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17970

219.4

[M+Na]+

502.16164

227.7

[M-H]-

478.16514

225.7

[M+NH4]+

497.20624

223.4

[M+K]+

518.13558

219.3

[M+H-H2O]+

462.16968

201.5

[M+HCOO]-

524.17062

225.6

[M+CH3COO]-

538.18627

224.0

[M+Na-2H]-

500.14709

216.2

[M]+

479.17187

211.5

[M]-

479.17297

211.5

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

Ucb7362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe