PubChemLite - Chembl20368 (C20H24N8O2)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC=CC(=C2)CNC3=CC(=CC(=C3)C(=O)N)C(=O)N)N)N)C

InChI

InChI=1S/C20H24N8O2/c1-20(2)27-18(23)26-19(24)28(20)15-5-3-4-11(6-15)10-25-14-8-12(16(21)29)7-13(9-14)17(22)30/h3-9,25H,10H2,1-2H3,(H2,21,29)(H2,22,30)(H4,23,24,26,27)

InChIKey

QPJHZNAJHYXNNW-UHFFFAOYSA-N

Compound name

5-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylamino]benzene-1,3-dicarboxamide

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]+	409.20948	199.1
[M+Na]+	431.19142	205.5
[M-H]-	407.19492	204.5
[M+NH4]+	426.23602	205.3
[M+K]+	447.16536	200.5
[M+H-H2O]+	391.19946	188.4
[M+HCOO]-	453.20040	218.8
[M+CH3COO]-	467.21605	240.6
[M+Na-2H]-	429.17687	200.0
[M]+	408.20165	194.1
[M]-	408.20275	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20948

199.1

[M+Na]+

431.19142

205.5

[M-H]-

407.19492

204.5

[M+NH4]+

426.23602

205.3

[M+K]+

447.16536

200.5

[M+H-H2O]+

391.19946

188.4

[M+HCOO]-

453.20040

218.8

[M+CH3COO]-

467.21605

240.6

[M+Na-2H]-

429.17687

200.0

[M]+

408.20165

194.1

[M]-

408.20275

194.1

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

Chembl20368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe