121246-28-4 (C42H63N9)

Structural Information

Molecular Formula

SMILES

CC(C)CCC(C)NC1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)NC(C)CCC(C)C)NC4=CC=C(C=C4)NC(C)CCC(C)C

InChI

InChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)

InChIKey

BONQQGMOTXODRC-UHFFFAOYSA-N

Compound name

2-N,4-N,6-N-tris[4-(5-methylhexan-2-ylamino)phenyl]-1,3,5-triazine-2,4,6-triamine

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]+	694.527876	271.4
[M+Na]+	716.509818	265.3
[M-H]-	692.513324	277.6
[M+NH4]+	711.554423	263.6
[M+K]+	732.483758	259.9
[M+H-H2O]+	676.517860	256.1
[M+HCOO]-	738.518801	284.9
[M+CH3COO]-	752.534451	302.5
[M+Na-2H]-	714.495266	266.9
[M]+	693.52005142	271.0
[M]-	693.52114858	271.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.527876

271.4

[M+Na]+

716.509818

265.3

[M-H]-

692.513324

277.6

[M+NH4]+

711.554423

263.6

[M+K]+

732.483758

259.9

[M+H-H2O]+

676.517860

256.1

[M+HCOO]-

738.518801

284.9

[M+CH3COO]-

752.534451

302.5

[M+Na-2H]-

714.495266

266.9

[M]+

693.52005142

271.0

[M]-

693.52114858

271.0

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

121246-28-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe