CID 44148025

Docosanoic acid, [[4,6-bis[(methoxymethyl)[[(1-oxoeicosyl)oxy]methyl]amino]-1,3,5-triazin-2-yl](methoxymethyl)amino]methyl ester

Structural Information

Molecular Formula
C74H142N6O9
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCN(COC)C1=NC(=NC(=N1)N(COC)COC(=O)CCCCCCCCCCCCCCCCCCC)N(COC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C74H142N6O9/c1-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-71(83)89-68-80(65-86-6)74-76-72(78(63-84-4)66-87-69(81)60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-2)75-73(77-74)79(64-85-5)67-88-70(82)61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-3/h7-68H2,1-6H3
InChIKey
OMBWQRIPSAQXFG-UHFFFAOYSA-N
Compound name
[[4,6-bis[icosanoyloxymethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1259.0839 Da
Monoisotopic Mass

30.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.0912 390.4
[M+Na]+ 1282.0731 401.3
[M-H]- 1258.0766 382.3
[M+NH4]+ 1277.1177 409.8
[M+K]+ 1298.0471 410.0
[M+H-H2O]+ 1242.0812 394.5
[M+HCOO]- 1304.0821 379.4
[M+CH3COO]- 1318.0978 383.3
[M+Na-2H]- 1280.0586 365.9
[M]+ 1259.0834 398.6
[M]- 1259.0844 398.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.