CID 457357

Pt331

Structural Information

Molecular Formula

C₂₂H₂₂N₆

SMILES

C1=CC=C(C=C1)CCC2=C(N=C3C(=N2)C(=NC(=N3)N)N)CCC4=CC=CC=C4

InChI

InChI=1S/C22H22N6/c23-20-19-21(28-22(24)27-20)26-18(14-12-16-9-5-2-6-10-16)17(25-19)13-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H4,23,24,26,27,28)

InChIKey

AIJPQVCGALXUBW-UHFFFAOYSA-N

Compound name

6,7-bis(2-phenylethyl)pteridine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 370.19058 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

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]+	371.19786	192.7
[M+Na]+	393.17980	200.5
[M-H]-	369.18330	196.9
[M+NH4]+	388.22440	199.0
[M+K]+	409.15374	191.2
[M+H-H2O]+	353.18784	179.7
[M+HCOO]-	415.18878	210.4
[M+CH3COO]-	429.20443	200.4
[M+Na-2H]-	391.16525	198.8
[M]+	370.19003	190.8
[M]-	370.19113	190.8

Literature stripe

literature stripe

Patent stripe

patents stripe