N2,n4,n6-tris((eicosanoyloxy)methyl)tris(methoxymethyl)melamine (C72H132N6O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O/C(=N\COC)/C1=NC(=NC(=N1)/C(=N/COC)/OC(=O)CCCCCCCCCCCCCCCCCCC)/C(=N/COC)/OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C72H132N6O9/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(79)85-70(73-61-82-4)67-76-68(71(74-62-83-5)86-65(80)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)78-69(77-67)72(75-63-84-6)87-66(81)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h7-63H2,1-6H3/b73-70-,74-71-,75-72-

InChIKey

OQASWGFRKKQQMR-IUIWJEDVSA-N

Compound name

[(Z)-C-[4,6-bis[(Z)-C-icosanoyloxy-N-(methoxymethyl)carbonimidoyl]-1,3,5-triazin-2-yl]-N-(methoxymethyl)carbonimidoyl] icosanoate

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]+	1226.012876	381.3
[M+Na]+	1247.994818	394.4
[M-H]-	1223.998324	376.7
[M+NH4]+	1243.039423	401.5
[M+K]+	1263.968758	400.7
[M+H-H2O]+	1208.002860	385.7
[M+HCOO]-	1270.003801	373.6
[M+CH3COO]-	1284.019451	376.5
[M+Na-2H]-	1245.980266	358.7
[M]+	1225.00505142	387.8
[M]-	1225.00614858	387.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1226.012876

381.3

[M+Na]+

1247.994818

394.4

[M-H]-

1223.998324

376.7

[M+NH4]+

1243.039423

401.5

[M+K]+

1263.968758

400.7

[M+H-H2O]+

1208.002860

385.7

[M+HCOO]-

1270.003801

373.6

[M+CH3COO]-

1284.019451

376.5

[M+Na-2H]-

1245.980266

358.7

[M]+

1225.00505142

387.8

[M]-

1225.00614858

387.8

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

N2,n4,n6-tris((eicosanoyloxy)methyl)tris(methoxymethyl)melamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe